2-ethyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 500696
• 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(nc1)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-21-11-18(7-5-15(21)23)6-4-8-22(12-18)16(24)9-14-10-19-13(2)20-17(14)25/h10H,3-9,11-12H2,1-2H3,(H,19,20,25)
• InChIKey: JNNYHSJGEKSIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.951656
• LogD (pH = 7.4): -0.9571177
• Log P: -0.95153826
• 摩尔折射率: 93.3455 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.18
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3