7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 457968
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCCn1nc(cc1C)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H24N4O3/c1-12-9-13(2)20(17-12)7-4-5-14(21)19-8-6-16(11-19)10-18(3)15(22)23-16/h9H,4-8,10-11H2,1-3H3
• InChIKey: YFULDRJYLUTMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06168196
• LogD (pH = 7.4): -0.058658913
• Log P: -0.058620237
• 摩尔折射率: 96.2583 cm^3
• 极化性: 32.62997 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4