(1R,2R,6S,7S)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 853255
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H23N3O/c1-12-18(22-19(21-12)13-5-3-2-4-6-13)20(24)23-10-16-14-7-8-15(9-14)17(16)11-23/h2-6,14-17H,7-11H2,1H3,(H,21,22)/t14-,15+,16-,17+
• InChIKey: WXYOCGGFXLUCQQ-WNKDZCFJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 10.572215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9836571
• LogD (pH = 7.4): 2.9895136
• Log P: 2.9898484
• 摩尔折射率: 104.3419 cm^3
• 极化性: 36.403183 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2