3-methyl-7-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 795189
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C13H18N4O3/c1-9-10(15-8-14-9)11(18)17-5-3-4-13(7-17)6-16(2)12(19)20-13/h8H,3-7H2,1-2H3,(H,14,15)
• InChIKey: CROBYRNSYMPDPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.919824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8441699
• LogD (pH = 7.4): -0.71532613
• Log P: -0.7132222
• 摩尔折射率: 71.3993 cm^3
• 极化性: 27.031427 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1