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

• ChemBase编号: 859274
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@@H]1([C@@H](CN(C(=O)NCC2CCCCC2)C1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NCC1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(23)15-12-21(11-14(15)16-8-4-5-9-19-16)18(24)20-10-13-6-2-1-3-7-13/h4-5,8-9,13-15H,1-3,6-7,10-12H2,(H,20,24)(H,22,23)/t14-,15-/m1/s1
• InChIKey: DXEXASOMZUJVAR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(cyclohexylmethyl)carbamoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(cyclohexylmethylcarbamoyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[(cyclohexylmethyl)amino]carbonyl}-4-(2-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8590481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19249038
• LogD (pH = 7.4): -1.4389313
• Log P: 0.89177686
• 摩尔折射率: 89.1394 cm^3
• 极化性: 34.79193 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.36
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4