(1S,6R)-3-methyl-4-oxo-N-(2,3,5-trifluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 524184
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(c(cc(c1)F)F)F
• Canonical SMILES: Fc1cc(NC(=O)N2[C@H]3CC[C@@H]2CC(=O)N(C3)C)c(c(c1)F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-20-7-10-3-2-9(6-13(20)22)21(10)15(23)19-12-5-8(16)4-11(17)14(12)18/h4-5,9-10H,2-3,6-7H2,1H3,(H,19,23)/t9-,10+/m1/s1
• InChIKey: UOGLLJXIXBPLDJ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-4-oxo-N-(2,3,5-trifluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-4-oxo-N-(2,3,5-trifluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-3-methyl-4-oxo-N-(2,3,5-trifluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 10.960244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4620793
• LogD (pH = 7.4): 1.4619672
• Log P: 1.4620808
• 摩尔折射率: 77.3523 cm^3
• 极化性: 28.298586 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1