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

• ChemBase编号: 819364
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C16H25ClN4O/c1-2-3-5-13-19-12(14(17)20-13)10-21-9-7-16(11-21)6-4-8-18-15(16)22/h2-11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: KSJYXSLTCFHABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38290867
• LogD (pH = 7.4): 1.2618613
• Log P: 1.6376706
• 摩尔折射率: 87.825 cm^3
• 极化性: 34.198925 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.2
• LOG S: -2.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5