(3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 853799
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)NC2CCCC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C17H22N2O3/c20-16(21)15-11-19(17(22)18-13-8-4-5-9-13)10-14(15)12-6-2-1-3-7-12/h1-3,6-7,13-15H,4-5,8-11H2,(H,18,22)(H,20,21)/t14-,15+/m0/s1
• InChIKey: AMSUATKZROLHAN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(cyclopentylcarbamoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cyclopentylamino)carbonyl]-4-phenyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.5125995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9164108
• LogD (pH = 7.4): -0.8536446
• Log P: 1.9451225
• 摩尔折射率: 82.4394 cm^3
• 极化性: 31.99655 Å^3
• 极化表面积: 69.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.78
• 极化表面积: 69.64 Å^2