2-(3-methylbutyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 484795
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(=O)n(CC(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)cccn1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)Cn2cccnc2=O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-16(2)6-12-24-15-20(8-5-17(24)25)7-3-10-23(14-20)18(26)13-22-11-4-9-21-19(22)27/h4,9,11,16H,3,5-8,10,12-15H2,1-2H3
• InChIKey: HWCVQSCCQFAROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbutyl)-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methylbutyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methylbutyl)-8-[(2-oxopyrimidin-1(2H)-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.23176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3470309
• LogD (pH = 7.4): 0.34703135
• Log P: 0.34703135
• 摩尔折射率: 103.106 cm^3
• 极化性: 39.520123 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5