(1R,5R)-N,N-dimethyl-6-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 586215
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(=O)n(c1)C)N(C)C
• InChI: InChI=1S/C17H24N4O3/c1-18(2)17(24)20-8-12-4-6-14(11-20)21(9-12)16(23)13-5-7-15(22)19(3)10-13/h5,7,10,12,14H,4,6,8-9,11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: SKELZGTZAMPLMU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(1-methyl-6-oxopyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(1-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-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): -0.92609507
• LogD (pH = 7.4): -0.926092
• Log P: -0.92609197
• 摩尔折射率: 91.1696 cm^3
• 极化性: 34.179775 Å^3
• 极化表面积: 64.17 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: 3
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.46
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1