(1R,3S)-3-{[(4-hydroxyphenyl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 395893
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)(Cc1ccc(cc1)O)Cc1ccncc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C20H22N2O4/c23-18-5-1-14(2-6-18)12-22(13-15-7-9-21-10-8-15)19(24)16-3-4-17(11-16)20(25)26/h1-2,5-10,16-17,23H,3-4,11-13H2,(H,25,26)/t16-,17+/m0/s1
• InChIKey: VGEQYRBGCMOPAS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(4-hydroxyphenyl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(4-hydroxyphenyl)methyl](pyridin-4-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(4-hydroxybenzyl)(pyridin-4-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.972749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8325049
• LogD (pH = 7.4): -0.7864817
• Log P: 1.1342839
• 摩尔折射率: 96.1496 cm^3
• 极化性: 37.201694 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -0.51
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6