(3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 698100
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(C(F)(F)F)cc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2/c15-14(16,17)9-3-4-12(18-5-9)19-6-10(8-1-2-8)11(7-19)13(20)21/h3-5,8,10-11H,1-2,6-7H2,(H,20,21)/t10-,11+/m0/s1
• InChIKey: KRNFJDHZRIMGHH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0571766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.247656
• LogD (pH = 7.4): -0.28117785
• Log P: 1.4700958
• 摩尔折射率: 70.0628 cm^3
• 极化性: 25.615889 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4