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

• ChemBase编号: 426483
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4/c1-14-18(22-13-21-14)12-24-11-17(15-5-3-2-4-6-15)20-19(24)16-7-9-23(20)10-8-16/h2-6,13,16-17,19-20H,7-12H2,1H3,(H,21,22)/t17-,19+,20+/m0/s1
• InChIKey: NFDQGQBZHZDQOS-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(4-methyl-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-[(5-methyl-3H-imidazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.0554285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.246198
• LogD (pH = 7.4): -0.5952882
• Log P: 1.7845223
• 摩尔折射率: 97.0728 cm^3
• 极化性: 37.72361 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3