9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 330322
• 分子式: C20H31ClN4O
• 平均质量: 378.93934
• 单一同位素质量: 378.21863931
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2(CN(C(=O)CC2)CC=C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)CCC(=O)N(C2)CC=C
• InChI: InChI=1S/C20H31ClN4O/c1-3-5-6-17-22-16(19(21)23-17)14-24-12-9-20(10-13-24)8-7-18(26)25(15-20)11-4-2/h4H,2-3,5-15H2,1H3,(H,22,23)
• InChIKey: JOEBQEWCCVQHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.318332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0680208
• LogD (pH = 7.4): 2.392221
• Log P: 2.525231
• 摩尔折射率: 106.4336 cm^3
• 极化性: 41.306595 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7