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

• ChemBase编号: 626080
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O4/c1-19-10-17(25-16(19)24)7-8-20(11-17)15(23)13-9-14(22)21(18-13)12-5-3-2-4-6-12/h2-6,9,18H,7-8,10-11H2,1H3
• InChIKey: VUHGZBAOOFCYGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.010104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6301225
• LogD (pH = 7.4): -1.2894692
• Log P: -0.0918833
• 摩尔折射率: 99.6379 cm^3
• 极化性: 33.682636 Å^3
• 极化表面积: 82.19 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: -0.26
• LOG S: -2.78
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 2