(3S,4R)-4-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 679294
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H28N2O3/c24-19(25)18-15-22(14-17(18)16-8-2-1-3-9-16)20(26)21(10-4-5-11-21)23-12-6-7-13-23/h1-3,8-9,17-18H,4-7,10-15H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: APBXSYBFRPXESI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2762837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16754721
• LogD (pH = 7.4): -0.15477873
• Log P: -0.15044506
• 摩尔折射率: 99.8758 cm^3
• 极化性: 39.01162 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4