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

• ChemBase编号: 865077
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H22N4O4/c1-10-14(12(3)21)11(2)20(17-10)7-13(22)19-6-5-16(9-19)8-18(4)15(23)24-16/h5-9H2,1-4H3
• InChIKey: SLTFVNUOANRXTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0271691
• LogD (pH = 7.4): -1.0266533
• Log P: -1.0266466
• 摩尔折射率: 97.2067 cm^3
• 极化性: 32.744133 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.05
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3