(3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 663386
• 分子式: C19H18FNO5
• 平均质量: 359.3483232
• 单一同位素质量: 359.1169009
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H18FNO5/c1-26-13-5-6-14(17(22)8-13)18(23)21-9-15(16(10-21)19(24)25)11-3-2-4-12(20)7-11/h2-8,15-16,22H,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: DENTYMNYFQZTKR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7251973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1103761
• LogD (pH = 7.4): -0.48921004
• Log P: 2.8859298
• 摩尔折射率: 91.7838 cm^3
• 极化性: 34.63423 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.49
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4