2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 374405
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c1-18-17(21)13-3-2-8-19-16(13)20-9-14-11-4-5-12(7-6-11)15(14)10-20/h2-3,8,11-12,14-15H,4-7,9-10H2,1H3,(H,18,21)/t11-,12+,14-,15+
• InChIKey: LOPQWIPXRQUTOA-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-methylnicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.110604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0585864
• LogD (pH = 7.4): 2.2016628
• Log P: 2.203858
• 摩尔折射率: 83.7973 cm^3
• 极化性: 31.47364 Å^3
• 极化表面积: 45.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.46
• 极化表面积: 45.23 Å^2