benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 1640
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: OCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
• InChIKey: OACUXIVGLLCILS-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-1-{[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• 别名: [1-(1-Benzyl-3-Hydroxy-2-Oxo-Propylcarbamoyl)-2-Phenyl-Ethyl]-Carbamic Acid Benzyl Ester

登记号

• PubChem SID: 46507866; 160965097
• PubChem CID: 5289424

理论计算性质

JChem

• Acid pKa: 12.535778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8724108
• LogD (pH = 7.4): 3.872408
• Log P: 3.8724108
• 摩尔折射率: 127.966 cm^3
• 极化性: 49.888016 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.72
• LOG S: -5.47
• 溶解度: 1.55e-03 g/l

详细说明

DrugBank - DB01871

Drug information: experimental