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

• ChemBase编号: 435965
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C13H18N4O3/c1-9-6-14-10(15-9)11(18)17-5-3-4-13(8-17)7-16(2)12(19)20-13/h6H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: BSHPQGMGAPMFIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.238991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2574777
• LogD (pH = 7.4): -0.25576168
• Log P: -0.25567842
• 摩尔折射率: 70.999 cm^3
• 极化性: 27.035341 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: -0.37
• LOG S: -2.22
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1