(3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 451893
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H23N3O3/c25-20(16-7-1-2-8-19(16)23-10-3-4-11-23)24-13-17(18(14-24)21(26)27)15-6-5-9-22-12-15/h1-2,5-9,12,17-18H,3-4,10-11,13-14H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: XNGQHHZTGFTLLD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-(2-pyrrolidin-1-ylbenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9184117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37353453
• LogD (pH = 7.4): -1.2350464
• Log P: 0.91166
• 摩尔折射率: 102.936 cm^3
• 极化性: 38.632843 Å^3
• 极化表面积: 73.74 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: 0.44
• LOG S: -0.94
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4