2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 574223
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H27ClN4O/c1-3-4-6-14-19-13(15(18)20-14)11-22-10-8-17(12-22)7-5-9-21(2)16(17)23/h3-12H2,1-2H3,(H,19,20)
• InChIKey: BBBSYIKRWNPSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.318996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23226447
• LogD (pH = 7.4): 1.4398012
• Log P: 1.8613467
• 摩尔折射率: 92.7217 cm^3
• 极化性: 36.035404 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5