(3S,4R)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 712945
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O4/c1-22(11-12-24)17-9-7-16(8-10-17)20(25)23-13-18(19(14-23)21(26)27)15-5-3-2-4-6-15/h2-10,18-19,24H,11-14H2,1H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: KKBMSBDJCHSKDY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{4-[(2-hydroxyethyl)(methyl)amino]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1759377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62367475
• LogD (pH = 7.4): -1.0821394
• Log P: 1.9724063
• 摩尔折射率: 103.8442 cm^3
• 极化性: 39.037178 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6