(1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 825196
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N(C(=O)[C@@H]1C[C@H](C(=O)O)CC1)(Cc1ncccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C21H24N2O4/c1-27-19-9-5-15(6-10-19)13-23(14-18-4-2-3-11-22-18)20(24)16-7-8-17(12-16)21(25)26/h2-6,9-11,16-17H,7-8,12-14H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YODCLFHTHAMWKJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{[(4-methoxyphenyl)methyl](pyridin-2-ylmethyl)carbamoyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[(4-methoxybenzyl)(pyridin-2-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.72403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.890527
• LogD (pH = 7.4): -0.7225613
• Log P: 1.7908938
• 摩尔折射率: 100.1097 cm^3
• 极化性: 39.11065 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.75
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7