3-methyl-7-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 431730
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C12H16N4O3/c1-8-9(14-7-13-8)10(17)16-4-3-12(6-16)5-15(2)11(18)19-12/h7H,3-6H2,1-2H3,(H,13,14)
• InChIKey: MUIBMGHKNYIVEU-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[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 10.919686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3615158
• LogD (pH = 7.4): -1.2326885
• Log P: -1.2305849
• 摩尔折射率: 66.7547 cm^3
• 极化性: 25.208258 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: -1.03
• LOG S: -1.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1