2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 521727
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(n(c(nc1)C)C)CN1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cn1c(cnc1C)CN1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H34N4/c1-20-24-16-22(25(20)2)17-27-15-12-23(19-27)11-7-14-26(18-23)13-6-10-21-8-4-3-5-9-21/h3-5,8-9,16H,6-7,10-15,17-19H2,1-2H3
• InChIKey: DZQXFKAHEOTEAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1762679
• LogD (pH = 7.4): 0.19125459
• Log P: 3.0683997
• 摩尔折射率: 113.5206 cm^3
• 极化性: 43.915554 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6