2-butyl-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 644402
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2[nH]cc(n2)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-3-4-9-21-12-18(8-6-15(21)23)7-5-10-22(13-18)17(24)16-19-11-14(2)20-16/h11H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: GSVBHATWKVALBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-(4-methyl-1H-imidazole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.242489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0242262
• LogD (pH = 7.4): 1.0259502
• Log P: 1.026033
• 摩尔折射率: 92.835 cm^3
• 极化性: 35.46254 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4