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

• ChemBase编号: 722261
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H24N4O4/c1-4-23-8-7-20-13(9-12(2)17-20)14(21)19-6-5-16(11-19)10-18(3)15(22)24-16/h9H,4-8,10-11H2,1-3H3
• InChIKey: DEFPLMIBTAUJLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37452826
• LogD (pH = 7.4): -0.37442365
• Log P: -0.37442234
• 摩尔折射率: 98.4954 cm^3
• 极化性: 33.164196 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -1.85
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5