(1S,5S)-N-(2,5-difluorophenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide

• ChemBase编号: 361532
• 分子式: C15H18F2N2O
• 平均质量: 280.3130264
• 单一同位素质量: 280.13871965
• SMILES: C(=O)(N1C[C@@H]2C[C@@H](C1)CCC2)Nc1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1C[C@H]2CCC[C@H](C1)C2)F
• InChI: InChI=1S/C15H18F2N2O/c16-12-4-5-13(17)14(7-12)18-15(20)19-8-10-2-1-3-11(6-10)9-19/h4-5,7,10-11H,1-3,6,8-9H2,(H,18,20)
• InChIKey: LHVAPDVQGRZCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-N-(2,5-difluorophenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide
• IUPAC传统名: (1S,5S)-N-(2,5-difluorophenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2,5-difluorophenyl)-3-azabicyclo[3.3.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.191128
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1713204
• LogD (pH = 7.4): 3.1712544
• Log P: 3.1713212
• 摩尔折射率: 73.7079 cm^3
• 极化性: 27.174715 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.08
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1