(1S,6R)-9-(2-ethoxypyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 749965
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C15H19N3O3/c1-2-21-14-12(4-3-7-16-14)15(20)18-10-5-6-11(18)9-17-13(19)8-10/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: ILUQGHMUZQBZMR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(2-ethoxypyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(2-ethoxypyridine-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(2-ethoxypyridin-3-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.836673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3326374
• LogD (pH = 7.4): 0.3326953
• Log P: 0.3326962
• 摩尔折射率: 76.7135 cm^3
• 极化性: 29.32014 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.72
• LOG S: -1.93
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3