(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 618099
• 分子式: C17H20F3NO5
• 平均质量: 375.3396096
• 单一同位素质量: 375.12935741
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C(=O)CCC(F)(F)F)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H20F3NO5/c1-25-13-5-3-4-10(15(13)26-2)11-8-21(9-12(11)16(23)24)14(22)6-7-17(18,19)20/h3-5,11-12H,6-9H2,1-2H3,(H,23,24)/t11-,12+/m0/s1
• InChIKey: OTJLCAWZKXHDLU-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.76
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.14

JChem

• 摩尔折射率: 85.3904 cm^3
• 极化性: 32.430714 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.2941117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49015585
• LogD (pH = 7.4): -1.24706
• Log P: 1.7202135