8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 443573
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H20N4O4/c1-19-9-16(24-15(19)23)4-6-20(7-5-16)14(22)11-8-17-12(10-2-3-10)18-13(11)21/h8,10H,2-7,9H2,1H3,(H,17,18,21)
• InChIKey: KNSJTERNWPHING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-cyclopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Log P: -0.87639976
• 摩尔折射率: 83.7053 cm^3
• 极化性: 32.212997 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
• Acid pKa: 8.947189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8765382
• LogD (pH = 7.4): -0.88714516

Provided by Chembridge

• Log P: -1.06
• LOG S: -2.03
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1