(1S,5R)-N6-(3,4-difluorophenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

• ChemBase编号: 858782
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Nc3cc(c(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N4O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)20-12-4-6-14(18)15(19)7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,20,24)/t11-,13+/m0/s1
• InChIKey: IWEDNUDFDZZIOW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N6-(3,4-difluorophenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• IUPAC传统名: (1S,5R)-N6-(3,4-difluorophenyl)-N3,N3-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• 别名: (1S*,5R*)-N~6~-(3,4-difluorophenyl)-N~3~,N~3~-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.126952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3680729
• LogD (pH = 7.4): 1.3680725
• Log P: 1.3680733
• 摩尔折射率: 90.4367 cm^3
• 极化性: 33.284225 Å^3
• 极化表面积: 55.89 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: 1.93
• LOG S: -3.42
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 1