3-methyl-7-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 520261
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Cn1c(=O)nccc1)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Cn1cccnc1=O
• InChI: InChI=1S/C14H18N4O4/c1-16-9-14(22-13(16)21)4-2-6-18(10-14)11(19)8-17-7-3-5-15-12(17)20/h3,5,7H,2,4,6,8-10H2,1H3
• InChIKey: LFMXJTJGQJQQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(2-oxopyrimidin-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.208408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2216994
• LogD (pH = 7.4): -1.2216992
• Log P: -1.2216992
• 摩尔折射率: 76.7214 cm^3
• 极化性: 29.273151 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -1.0
• LOG S: -1.89
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2