(3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 321665
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: N1(C(=O)Nc2c(c(F)ccc2)F)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C16H21F2N3O2/c17-11-5-4-6-12(15(11)18)19-16(23)21-9-13(14(22)10-21)20-7-2-1-3-8-20/h4-6,13-14,22H,1-3,7-10H2,(H,19,23)/t13-,14-/m0/s1
• InChIKey: CJQTWFMNZAHSAD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2,3-difluorophenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(2,3-difluorophenyl)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.197718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9401416
• LogD (pH = 7.4): 0.83335686
• Log P: 1.7370845
• 摩尔折射率: 83.6487 cm^3
• 极化性: 31.201273 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.52
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2