(1R,3S)-3-{cyclopentyl[(2,4-dimethoxyphenyl)methyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 446638
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: C(=O)(N(Cc1c(cc(cc1)OC)OC)C1CCCC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H29NO5/c1-26-18-10-9-16(19(12-18)27-2)13-22(17-5-3-4-6-17)20(23)14-7-8-15(11-14)21(24)25/h9-10,12,14-15,17H,3-8,11,13H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: BMGZSONBLBZGRU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1243587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6820186
• LogD (pH = 7.4): -0.010919601
• Log P: 3.0725744
• 摩尔折射率: 101.0526 cm^3
• 极化性: 39.588943 Å^3
• 极化表面积: 76.07 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: 2.42
• LOG S: -4.0
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7