(2R,3R,6R)-5-(4-methyl-1H-imidazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 550093
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)c2c(nc[nH]2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C21H26N4O/c1-13-3-5-15(6-4-13)17-11-25(21(26)18-14(2)22-12-23-18)19-16-7-9-24(10-8-16)20(17)19/h3-6,12,16-17,19-20H,7-11H2,1-2H3,(H,22,23)/t17-,19+,20+/m0/s1
• InChIKey: ZEQBMSLMLLQGGG-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(4-methyl-1H-imidazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-methyl-3H-imidazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 10.915535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1155322
• LogD (pH = 7.4): 0.73998183
• Log P: 1.6545393
• 摩尔折射率: 102.4431 cm^3
• 极化性: 39.018604 Å^3
• 极化表面积: 52.23 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: 2.45
• LOG S: -3.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2