(1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 590865
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N4O3/c1-19(2)17(23)20-9-12-4-5-14(11-20)21(10-12)16(22)13-6-7-18-15(8-13)24-3/h6-8,12,14H,4-5,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QNKVRFWNMNJGEL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-methoxypyridine-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-methoxyisonicotinoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24823336
• LogD (pH = 7.4): 0.24825843
• Log P: 0.24825874
• 摩尔折射率: 90.1624 cm^3
• 极化性: 34.135414 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.47
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2