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

• ChemBase编号: 844279
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-20-9-17(24-16(20)23)7-8-21(10-17)15(22)14-13(18-11-19-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,18,19)
• InChIKey: VVOXSNCLJMETSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(4-phenyl-1H-imidazole-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-(5-phenyl-3H-imidazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 10.129361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6479642
• LogD (pH = 7.4): 0.67009324
• Log P: 0.67112064
• 摩尔折射率: 86.9274 cm^3
• 极化性: 34.278103 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2