(1R,2R,6S,7S)-N-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 646903
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O/c1-11-3-6-15(7-12(11)2)19-18(21)20-9-16-13-4-5-14(8-13)17(16)10-20/h3,6-7,13-14,16-17H,4-5,8-10H2,1-2H3,(H,19,21)/t13-,14+,16-,17+
• InChIKey: KANAYWKYINGCSR-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.800312
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5785036
• LogD (pH = 7.4): 3.5785036
• Log P: 3.5785038
• 摩尔折射率: 86.0515 cm^3
• 极化性: 32.418552 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: 3.67
• LOG S: -4.41
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1