(1R,3S)-3-[cyclohexyl(pyridin-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 335121
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N(Cc1ccncc1)C1CCCCC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccncc1)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c22-18(15-6-7-16(12-15)19(23)24)21(17-4-2-1-3-5-17)13-14-8-10-20-11-9-14/h8-11,15-17H,1-7,12-13H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: AUZFDTUUYVTYAN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1447554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3332232
• LogD (pH = 7.4): -0.31137052
• Log P: 1.6237106
• 摩尔折射率: 90.5703 cm^3
• 极化性: 35.47927 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.83
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5