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

• ChemBase编号: 672562
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2c(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)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H24N2O3/c25-21(17-10-4-5-11-20(17)23-12-6-7-13-23)24-14-18(19(15-24)22(26)27)16-8-2-1-3-9-16/h1-5,8-11,18-19H,6-7,12-15H2,(H,26,27)/t18-,19+/m0/s1
• InChIKey: SAELRLIWYFSMAS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2351213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7582794
• LogD (pH = 7.4): 0.041994583
• Log P: 2.901563
• 摩尔折射率: 105.0929 cm^3
• 极化性: 39.520924 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: 1.93
• LOG S: -3.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4