7-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 720834
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H20N4O4/c1-9-11(13(21)18-10(2)17-9)6-12(20)19-5-3-4-15(8-19)7-16-14(22)23-15/h3-8H2,1-2H3,(H,16,22)(H,17,18,21)
• InChIKey: MXRDDDALDQNWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.217076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2878498
• LogD (pH = 7.4): -1.2935761
• Log P: -1.287762
• 摩尔折射率: 81.5569 cm^3
• 极化性: 31.096785 Å^3
• 极化表面积: 100.1 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: 0.04
• LOG S: -2.88
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 2