8-(4-methyl-1H-imidazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 375138
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C(CCC)C)CC2)c(nc[nH]1)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-5-12(2)21-10-17(24-16(21)23)6-8-20(9-7-17)15(22)14-13(3)18-11-19-14/h11-12H,4-10H2,1-3H3,(H,18,19)
• InChIKey: BEHPBSGRIIUACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methyl-3H-imidazole-4-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.923751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43843254
• LogD (pH = 7.4): 0.5677375
• Log P: 0.5698489
• 摩尔折射率: 89.9125 cm^3
• 极化性: 34.345333 Å^3
• 极化表面积: 78.53 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: 1.64
• LOG S: -3.04
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4