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

• ChemBase编号: 696175
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4/c1-2-23-15-22-12-18(23)13-25-14-19(16-6-4-3-5-7-16)21-20(25)17-8-10-24(21)11-9-17/h3-7,12,15,17,19-21H,2,8-11,13-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: VEGSRLIZPZZCTE-PWRODBHTSA-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-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(3-ethylimidazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.595313
• LogD (pH = 7.4): -0.069885135
• Log P: 2.2336361
• 摩尔折射率: 102.1266 cm^3
• 极化性: 39.563522 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4