pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 1888
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1cccnc1
• Canonical SMILES: OCC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24+/m0/s1
• InChIKey: QCUBCTPTNWPFBC-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: pyridin-3-ylmethyl N-[(1R)-1-{[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate
• 别名: [1-(3-Hydroxy-2-Oxo-1-Phenethyl-Propylcarbamoyl)2-Phenyl-Ethyl]-Carbamic Acid Pyridin-4-Ylmethyl Ester

登记号

• PubChem SID: 160965343; 46507860
• PubChem CID: 46936305

理论计算性质

JChem

• Acid pKa: 12.417804
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0396848
• LogD (pH = 7.4): 3.0984857
• Log P: 3.099307
• 摩尔折射率: 130.4101 cm^3
• 极化性: 50.836655 Å^3
• 极化表面积: 117.62 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -4.99
• 溶解度: 4.92e-03 g/l

详细说明

DrugBank - DB02128

Drug information: experimental