(2R,3R,6R)-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 595640
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1n(cnc1)CC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cncn1CC
• InChI: InChI=1S/C22H30N4O/c1-3-24-15-23-12-18(24)13-26-14-20(16-4-6-19(27-2)7-5-16)22-21(26)17-8-10-25(22)11-9-17/h4-7,12,15,17,20-22H,3,8-11,13-14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: MLGITXMKXWTFOG-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(3-ethylimidazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)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): -1.6646086
• LogD (pH = 7.4): -0.084506564
• Log P: 2.075965
• 摩尔折射率: 108.5898 cm^3
• 极化性: 42.063484 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5