8-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704352
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cc2c(C)nc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-4-22-11-19(8-6-16(22)24)7-5-9-23(12-19)17(25)10-15-13(2)20-14(3)21-18(15)26/h4-12H2,1-3H3,(H,20,21,26)
• InChIKey: IVHIHQBMUXBVBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7495629
• LogD (pH = 7.4): -0.7552783
• Log P: -0.7494656
• 摩尔折射率: 99.1646 cm^3
• 极化性: 37.685226 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: 0.76
• LOG S: -2.48
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3