7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 469050
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1([nH]c(nc1C)CC)CN1CC2(CN(Cc3c(c(OC)ccc3)OC)CCC2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC2(C1)CCN(C2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C24H36N4O2/c1-5-22-25-18(2)20(26-22)15-28-13-11-24(17-28)10-7-12-27(16-24)14-19-8-6-9-21(29-3)23(19)30-4/h6,8-9H,5,7,10-17H2,1-4H3,(H,25,26)
• InChIKey: ABJDURDDKUAGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.463439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.383164
• LogD (pH = 7.4): 0.82896113
• Log P: 2.6280572
• 摩尔折射率: 121.4127 cm^3
• 极化性: 47.153248 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.22
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4