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

• ChemBase编号: 710303
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H26N4O3/c1-4-14-19-12(2)13(16(24)20-14)10-15(23)22-9-7-18(11-22)6-5-8-21(3)17(18)25/h4-11H2,1-3H3,(H,19,20,24)
• InChIKey: HPCQFYLKIHIKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.6477 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.187852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49437067
• LogD (pH = 7.4): -0.5004944
• Log P: -0.49427944

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.15