C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2- (hydroxymethyl) -, 9H- fluoren-9-ylmethyl ester, (2S,4R) - (9CI, ACI)
| Key Properties Properties | Iye | Ipo |
| Òṣuwọn Molikula | 339.39 | - |
| Oju Ise (Asọtẹlẹ) | 549,8 ± 40,0 °C | Tẹ: 760 Torr |
| iwuwo (Asọtẹlẹ) | 1,318 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr |
| pKa (Asọtẹlẹ) | 14.53 ± 0.40 | Pupọ Epo otutu: 25 °C |
SILES Canonical O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomeric SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChi
InChi=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19- 17-7-3-1-5-15 (17)16-6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2 / t13-, 14 + / m0 / s1
InChi Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Awọn orukọ miiran fun nkan yii
1-Pyrrolidinecarboxylic acid, 4-hydroxy-2- (hydroxymethyl) -, 9H-fluoren-9-ylmethyl ester, (2S-trans) - (ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R) -4-hydroxy-2- (hydroxymethyl) -1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| Awọn ohun-ini ti o wa |
| Ti ibi |
| Kemikali |
| iwuwo |
| Lipinski |
| Ilana Jẹmọ |
| Gbona |
Ti ibi
| Ohun ini | Iye | Ipo | Orisun |
| Bioconcentration ifosiwewe | 49.6 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Bioconcentration ifosiwewe | 49.6 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemikali
| Ohun ini | Iye | Ipo | Orisun |
| Koc | 569 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| logD | 2.53 | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| logD | 2.53 | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| logP | 2.534± 0.636 | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Isolubu Agbekale | 0.078 g/L | Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Ibi Solubility | 0.078 g/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Inu inu Molar | 2.3 x 10-4 mol/L | Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 1; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 2; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 3; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 4; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 5; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 6; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 7; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 8; Iwọn otutu: 25 °C | (1) ACD |
| Ohun ini | Iye | Ipo | Orisun |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 9; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | pH 10; Iwọn otutu: 25 °C | (1) ACD |
| Solubility Molar | 2.3 x 10-4 mol/L | Omi ti a ko fi silẹ pH 7.00; Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 339.39 | ||
| pKa | 14.53 ± 0.40 | Pupọ Epo otutu: 25 °C | (1) ACD |
| pKa | -3.10 ± 0.60 | Pupọ Ipilẹ otutu: 25 °C | (1) ACD |
| Oru Ipa | 6,35 x 10-13 Torr | Iwọn otutu: 25 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
iwuwo
| Ohun ini | Iye | Ipo | Orisun |
| iwuwo | 1,318 ± 0,06 g / cm3 | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
| Iwọn didun Molar | 257,3 ± 3,0 cm3 / mol | Iwọn otutu: 20 °C; Tẹ: 760 Torr | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ohun ini | Iye | Ipo | Orisun |
| Larọwọto Rotatable Bonds | 6 | (1) ACD | |
| H Awọn olugba | 5 | (1) ACD | |
| H Awọn oluranlọwọ | 2 | (1) ACD | |
| H Oluranlọwọ / Olugba Apapọ | 7 | (1) ACD | |
| logP | 2.534± 0.636 | Iwọn otutu: 25 °C | (1) ACD |
| Òṣuwọn Molikula | 339.39 |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Ilana Jẹmọ
| Ohun ini | Iye | Ipo | Orisun |
| Pola dada Area | 70.0 A2 | (1) ACD | |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gbona
| Ohun ini | Iye | Ipo | Orisun |
| Ojuami farabale | 549,8 ± 40,0 °C | Tẹ: 760 Torr | (1) ACD |
| Enthalpy ti Vaporization | 87,32 ± 3,0 kJ / mol | Tẹ: 760 Torr | (1) ACD |
| Oju filaṣi | 286,3 ± 27,3 °C | (1) ACD |
(1) Iṣiro nipa lilo Idagbasoke Kemistri To ti ni ilọsiwaju (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra wa
1H NMR
13C NMR
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