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

• ChemBase编号: 718334
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)[C@H]1CC[C@H](C1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C21H23FN2O3/c22-19-7-3-15(4-8-19)9-11-24(14-16-2-1-10-23-13-16)20(25)17-5-6-18(12-17)21(26)27/h1-4,7-8,10,13,17-18H,5-6,9,11-12,14H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: OHGUKGHYQFWNAH-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9687867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5559223
• LogD (pH = 7.4): -0.08244583
• Log P: 2.121357
• 摩尔折射率: 99.1401 cm^3
• 极化性: 38.10977 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 7