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

• ChemBase编号: 864342
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-25-16-15(6-5-9-19-16)17(23)22-11-13-7-8-14(22)12-21(10-13)18(24)20(2)3/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: FBTOCAHZYPWAQM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-ethoxypyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2-ethoxy-3-pyridinyl)carbonyl]-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): 0.60500723
• LogD (pH = 7.4): 0.60506594
• Log P: 0.6050667
• 摩尔折射率: 94.911 cm^3
• 极化性: 35.970917 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3