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

• ChemBase编号: 789824
• 分子式: C15H16F3NO3
• 平均质量: 315.2876496
• 单一同位素质量: 315.10822804
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C15H16F3NO3/c16-15(17,18)7-6-13(20)19-8-11(12(9-19)14(21)22)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,22)/t11-,12+/m0/s1
• InChIKey: JZULLPPHUUXWIX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4659576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9644926
• LogD (pH = 7.4): -0.80074716
• Log P: 2.035556
• 摩尔折射率: 72.464 cm^3
• 极化性: 27.30196 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: 2.4
• LOG S: -3.55
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5