8-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 741738
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C14H20N4O4/c1-8-10(9(2)17-12(20)16-8)11(19)18-5-3-14(4-6-18)7-15-13(21)22-14/h8H,3-7H2,1-2H3,(H,15,21)(H2,16,17,20)
• InChIKey: ZOENFWQHMDRPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.584023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8214307
• LogD (pH = 7.4): -1.8214319
• Log P: -1.8214294
• 摩尔折射率: 78.0376 cm^3
• 极化性: 29.680328 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.26
• LOG S: -2.98
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 1