(1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 401992
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)[C@@H]2C[C@H](C(=O)O)CC2)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-20(15-9-10-16(11-15)21(26)27)22-12-13-5-7-14(8-6-13)19-23-17-3-1-2-4-18(17)24-19/h1-4,13-16H,5-12H2,(H,22,25)(H,23,24)(H,26,27)/t13?,14?,15-,16+/m0/s1
• InChIKey: FHGLYGUQDOSBLA-SSHXOBKSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-({[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}carbamoyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[({[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}amino)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3334317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5405765
• LogD (pH = 7.4): 0.3324172
• Log P: 1.6072757
• 摩尔折射率: 100.9541 cm^3
• 极化性: 40.605507 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5