(3S,4R)-1-(cyclohexylcarbamoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 458629
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)NC2CCCCC2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)NC1CCCCC1
• InChI: InChI=1S/C17H23N3O3/c21-16(22)15-11-20(10-14(15)12-5-4-8-18-9-12)17(23)19-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-11H2,(H,19,23)(H,21,22)/t14-,15+/m0/s1
• InChIKey: SOOPZRJAOZKCJA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclohexylcarbamoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclohexylcarbamoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cyclohexylamino)carbonyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0437613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17974308
• LogD (pH = 7.4): -1.8260164
• Log P: 0.1435484
• 摩尔折射率: 84.8835 cm^3
• 极化性: 32.95665 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.8
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3