8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 823570
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H34N4/c1-3-4-10-22-24-16-21(25-22)18-27-13-11-23(12-14-27)15-20(17-26(23)2)19-8-6-5-7-9-19/h5-9,16,20H,3-4,10-15,17-18H2,1-2H3,(H,24,25)
• InChIKey: IDHUIVJDSRWMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.287119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2463886
• LogD (pH = 7.4): 0.55202305
• Log P: 3.4455314
• 摩尔折射率: 112.7512 cm^3
• 极化性: 43.99672 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: 3.15
• LOG S: -3.56
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6