(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 454101
• 分子式: C21H22FNO5
• 平均质量: 387.4014832
• 单一同位素质量: 387.14820103
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FNO5/c1-27-18-5-3-4-15(20(18)28-2)16-11-23(12-17(16)21(25)26)19(24)10-13-6-8-14(22)9-7-13/h3-9,16-17H,10-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: HTPPWOYFGGFPHN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[2-(4-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-[(4-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8917334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7483245
• LogD (pH = 7.4): -0.8558535
• Log P: 2.3619893
• 摩尔折射率: 100.3175 cm^3
• 极化性: 38.56444 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.35
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6