(1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 619505
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(c(cc3)F)F)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H17F2N3O2/c1-19-11-4-2-9(14(19)21)7-20(8-11)15(22)18-10-3-5-12(16)13(17)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,22)/t9-,11+/m0/s1
• InChIKey: ZSUGEFHTFXTNNH-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(3,4-difluorophenyl)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.145245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3678364
• LogD (pH = 7.4): 1.3678356
• Log P: 1.3678364
• 摩尔折射率: 77.3686 cm^3
• 极化性: 28.48117 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: 1.08
• LOG S: -2.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1