(1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 619702
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-20(2)16-7-5-6-15(10-16)18(24)23-12-14-8-9-17(23)13-22(11-14)19(25)21(3)4/h5-7,10,14,17H,8-9,11-13H2,1-4H3/t14-,17+/m0/s1
• InChIKey: NDQIVRKXSYKLHL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1299225
• LogD (pH = 7.4): 1.1370965
• Log P: 1.1371888
• 摩尔折射率: 99.9712 cm^3
• 极化性: 37.292114 Å^3
• 极化表面积: 47.1 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: 2
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.75
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2