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

• ChemBase编号: 573262
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2n(cnc2)C)[C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C21H26N4O2/c1-23-13-22-11-18(23)21(26)25-12-17(15-4-3-5-16(10-15)27-2)20-19(25)14-6-8-24(20)9-7-14/h3-5,10-11,13-14,17,19-20H,6-9,12H2,1-2H3/t17-,19-,20-/m1/s1
• InChIKey: AOTMMOCIXJLBMG-MISYRCLQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2897568
• LogD (pH = 7.4): 0.506742
• Log P: 1.0757525
• 摩尔折射率: 104.1703 cm^3
• 极化性: 39.76954 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3