(3S,4S)-4-cyclopropyl-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 527066
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C19H24N2O3/c22-18(14-5-7-15(8-6-14)20-9-1-2-10-20)21-11-16(13-3-4-13)17(12-21)19(23)24/h5-8,13,16-17H,1-4,9-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: YUIHQIDAUSAJHO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(1-pyrrolidinyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2401693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7882779
• LogD (pH = 7.4): -0.8817224
• Log P: 1.658497
• 摩尔折射率: 92.3453 cm^3
• 极化性: 34.738094 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.79
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4