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

• ChemBase编号: 500247
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N4/c1-17(2)13-27-16-24-12-20(27)14-26-15-21(18-6-4-3-5-7-18)23-22(26)19-8-10-25(23)11-9-19/h3-7,12,16-17,19,21-23H,8-11,13-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: ZQMUUDHSCLKZOU-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-{[1-(2-methylpropyl)-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-(2-methylpropyl)imidazol-4-yl]methyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-isobutyl-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): -0.6839597
• LogD (pH = 7.4): 0.90459234
• Log P: 3.1211314
• 摩尔折射率: 111.1222 cm^3
• 极化性: 43.254578 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5