(1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 818046
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)Nc2c(CC(=O)N(C)C)cccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1NC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H27N3O2/c1-22(2)19(24)10-15-5-3-4-6-18(15)21-20(25)23-11-16-13-7-8-14(9-13)17(16)12-23/h3-6,13-14,16-17H,7-12H2,1-2H3,(H,21,25)/t13-,14+,16-,17+
• InChIKey: VLJDDXWJIDIBCC-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-{2-[(dimethylcarbamoyl)methyl]phenyl}-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-{2-[2-(dimethylamino)-2-oxoethyl]phenyl}-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8298187
• LogD (pH = 7.4): 1.8298178
• Log P: 1.8298187
• 摩尔折射率: 98.8923 cm^3
• 极化性: 37.461666 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.035124
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2