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

• ChemBase编号: 543386
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H34N4/c1-3-4-5-22-25-14-20(26-22)15-28-16-21(18-8-6-17(2)7-9-18)24-23(28)19-10-12-27(24)13-11-19/h6-9,14,19,21,23-24H,3-5,10-13,15-16H2,1-2H3,(H,25,26)/t21-,23-,24-/m1/s1
• InChIKey: WJZUVOCRYJWOHC-GMKZXUHWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 13.286551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.022743067
• LogD (pH = 7.4): 1.9599868
• Log P: 4.040782
• 摩尔折射率: 115.3924 cm^3
• 极化性: 45.023758 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.63
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6