(3S,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 777460
• 分子式: C13H15FN2O2
• 平均质量: 250.2688032
• 单一同位素质量: 250.11175595
• SMILES: N1(C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1c(F)cncc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)c1ccncc1F
• InChI: InChI=1S/C13H15FN2O2/c14-11-5-15-4-3-12(11)16-6-9(8-1-2-8)10(7-16)13(17)18/h3-5,8-10H,1-2,6-7H2,(H,17,18)/t9-,10+/m0/s1
• InChIKey: JXDCWBXVAMCOCP-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(3-fluoro-4-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.929936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18666726
• LogD (pH = 7.4): -0.8116463
• Log P: 0.23635057
• 摩尔折射率: 63.992 cm^3
• 极化性: 24.098183 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3