(1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-4-carboxamide

• ChemBase编号: 777889
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Nc1ccccc1C
• InChI: InChI=1S/C18H24N2O/c1-12-4-2-3-5-17(12)19-18(21)20-10-15-13-6-7-14(9-8-13)16(15)11-20/h2-5,13-16H,6-11H2,1H3,(H,19,21)/t13-,14+,15-,16+
• InChIKey: GRXHBBYJCINIBR-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carboxamide
• IUPAC传统名: (1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0~2,6~]undecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.605512
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.509651
• LogD (pH = 7.4): 3.5096507
• Log P: 3.509651
• 摩尔折射率: 85.6113 cm^3
• 极化性: 32.497673 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1