(1R,2R,6S,7S)-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 650006
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C19H21N3O2/c1-11-17(21-18(20-11)12-5-3-2-4-6-12)19(23)22-9-13-14(10-22)16-8-7-15(13)24-16/h2-6,13-16H,7-10H2,1H3,(H,20,21)/t13-,14+,15+,16-
• InChIKey: ULRNBOIHPBRWEF-SYMSYNOKSA-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)-10-oxa-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)-10-oxa-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]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• Acid pKa: 10.571919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7892935
• LogD (pH = 7.4): 1.7951498
• Log P: 1.7954847
• 摩尔折射率: 101.2792 cm^3
• 极化性: 35.249462 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2