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

• ChemBase编号: 788795
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2nc(c[nH]2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-13-11-22-20(23-13)21(26)25-12-17(14-3-5-16(27-2)6-4-14)19-18(25)15-7-9-24(19)10-8-15/h3-6,11,15,17-19H,7-10,12H2,1-2H3,(H,22,23)/t17-,18+,19+/m0/s1
• InChIKey: YXHNHWZLZOSUEI-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.233796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0398772
• LogD (pH = 7.4): 0.72672045
• Log P: 1.4409904
• 摩尔折射率: 103.4648 cm^3
• 极化性: 39.77872 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3