2-ethyl-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 495817
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnc[nH]c2=O)CCC1=O
• InChI: InChI=1S/C16H22N4O3/c1-2-19-10-16(4-3-13(19)21)5-7-20(8-6-16)15(23)12-9-17-11-18-14(12)22/h9,11H,2-8,10H2,1H3,(H,17,18,22)
• InChIKey: HHAUKRVWAKXDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.1535015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0888706
• LogD (pH = 7.4): -1.0955002
• Log P: -1.0887787
• 摩尔折射率: 84.4598 cm^3
• 极化性: 32.187393 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.52
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2