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

• ChemBase编号: 477952
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c15-14(16,17)6-7-18-8-11(12(9-18)13(19)20)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,19,20)/t11-,12+/m0/s1
• InChIKey: KSIFCHUQQMSFMG-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6175957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41802016
• LogD (pH = 7.4): -0.42388472
• Log P: -0.4151972
• 摩尔折射率: 68.0835 cm^3
• 极化性: 25.67323 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5