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

• ChemBase编号: 574240
• 分子式: C16H18F3NO4
• 平均质量: 345.3136296
• 单一同位素质量: 345.11879272
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO4/c1-24-13-5-3-2-4-10(13)11-8-20(9-12(11)15(22)23)14(21)6-7-16(17,18)19/h2-5,11-12H,6-9H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: KJLSNPMVMJOABZ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3655186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71439856
• LogD (pH = 7.4): -1.0364573
• Log P: 1.8778849
• 摩尔折射率: 78.9272 cm^3
• 极化性: 29.865469 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.32
• LOG S: -3.7
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6