3-methyl-7-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 639108
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O4/c1-9-15-6-10(11(19)16-9)12(20)18-5-3-4-14(8-18)7-17(2)13(21)22-14/h6H,3-5,7-8H2,1-2H3,(H,15,16,19)
• InChIKey: RPXKKRIFCIPZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.010793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1989138
• LogD (pH = 7.4): -1.2080942
• Log P: -1.198793
• 摩尔折射率: 76.0853 cm^3
• 极化性: 29.273151 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -1.59
• LOG S: -1.39
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1