(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 495098
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)Cc1c(c(ccc1)C)F)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1F)C
• InChI: InChI=1S/C21H24FNO4/c1-13-6-4-7-14(19(13)22)10-23-11-16(17(12-23)21(24)25)15-8-5-9-18(26-2)20(15)27-3/h4-9,16-17H,10-12H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: MDAMWYRGLPFTID-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3542037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8083221
• LogD (pH = 7.4): 0.79710215
• Log P: 0.80969036
• 摩尔折射率: 100.9782 cm^3
• 极化性: 38.755085 Å^3
• 极化表面积: 59.0 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: 3.31
• LOG S: -6.82
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6