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

• ChemBase编号: 736447
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H26N4O/c1-25-16-4-2-14(3-5-16)17-12-24(13-18-21-8-9-22-18)19-15-6-10-23(11-7-15)20(17)19/h2-5,8-9,15,17,19-20H,6-7,10-13H2,1H3,(H,21,22)/t17-,19+,20+/m0/s1
• InChIKey: PTISYGXQXFKDQQ-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.02177
• LogD (pH = 7.4): -0.028507842
• Log P: 1.6486461
• 摩尔折射率: 98.394 cm^3
• 极化性: 38.45916 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.26
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4