(3S,4S)-1-[(cycloheptylcarbamoyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767117
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NC1CCCCCC1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NC1CCCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-14-7-3-1-2-4-8-14)13-22-11-15(16(12-22)19(24)25)17-9-5-6-10-20-17/h5-6,9-10,14-16H,1-4,7-8,11-13H2,(H,21,23)(H,24,25)/t15-,16-/m1/s1
• InChIKey: JKSPTGMJHVKQAV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(cycloheptylcarbamoyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(cycloheptylcarbamoyl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[2-(cycloheptylamino)-2-oxoethyl]-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2466543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1056015
• LogD (pH = 7.4): -1.2646964
• Log P: -1.1082884
• 摩尔折射率: 93.9685 cm^3
• 极化性: 37.01032 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.38
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5