2-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 777937
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-24-17-4-2-16(3-5-17)23-13-11-21-18(23)14-22-12-8-19(15-22)6-9-20-10-7-19/h2-5,11,13,20H,6-10,12,14-15H2,1H3
• InChIKey: KONKGIYSXWAUGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0881677
• LogD (pH = 7.4): -1.8874006
• Log P: 1.6021292
• 摩尔折射率: 105.9802 cm^3
• 极化性: 38.114773 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.96
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4