6-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 699371
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H22N4O5/c1-10-11(13(22)18-14(23)17-10)8-12(21)20-6-3-4-16(5-7-20)9-19(2)15(24)25-16/h3-9H2,1-2H3,(H2,17,18,22,23)
• InChIKey: YQPDIGQQUQKGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2-{3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3503492
• LogD (pH = 7.4): -1.3515761
• Log P: -1.3503333
• 摩尔折射率: 87.9386 cm^3
• 极化性: 33.468872 Å^3
• 极化表面积: 108.05 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: 2
• Log P: 0.3
• LOG S: -3.32
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 2