7-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 466185
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H20N4O4/c1-9-11(13(21)17-10(2)16-9)6-12(20)19-5-4-15(8-19)7-18(3)14(22)23-15/h4-8H2,1-3H3,(H,16,17,21)
• InChIKey: XVRKOQDUOMZODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5815324
• LogD (pH = 7.4): -1.5872612
• Log P: -1.5814487
• 摩尔折射率: 81.809 cm^3
• 极化性: 31.096785 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.34
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2