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

• ChemBase编号: 699723
• 分子式: C16H18F3NO3
• 平均质量: 329.3142296
• 单一同位素质量: 329.1238781
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c1-10-4-2-3-5-11(10)12-8-20(9-13(12)15(22)23)14(21)6-7-16(17,18)19/h2-5,12-13H,6-9H2,1H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: JDWSPZOQSZHJFW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5679646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5700076
• LogD (pH = 7.4): -0.20425926
• Log P: 2.5489774
• 摩尔折射率: 77.5052 cm^3
• 极化性: 29.039064 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5