(1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 613851
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H22N2O3/c22-18(14-2-3-15(10-14)19(23)24)21(16-4-5-16)11-12-1-6-17-13(9-12)7-8-20-17/h1,6-9,14-16,20H,2-5,10-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: HESNONZNAQMXDI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[cyclopropyl(1H-indol-5-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[cyclopropyl(1H-indol-5-ylmethyl)amino]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4190326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4834871
• LogD (pH = 7.4): -0.2757202
• Log P: 2.5975416
• 摩尔折射率: 90.0107 cm^3
• 极化性: 36.04109 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.86
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5