(3S,4R)-4-(3-fluorophenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 702887
• 分子式: C14H15F4NO2
• 平均质量: 305.2680128
• 单一同位素质量: 305.10389161
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)CCC(F)(F)F
• InChI: InChI=1S/C14H15F4NO2/c15-10-3-1-2-9(6-10)11-7-19(5-4-14(16,17)18)8-12(11)13(20)21/h1-3,6,11-12H,4-5,7-8H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: LNXUDMOYTWKCCR-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.79

JChem

• 摩尔折射率: 68.2999 cm^3
• 极化性: 25.511452 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.2315881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26506454
• LogD (pH = 7.4): -0.29958645
• Log P: -0.2648437