2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 541111
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)c1ncccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cnc(nc2)c2ccccn2)CCC1=O
• InChI: InChI=1S/C21H27N5O/c1-2-26-16-21(9-7-19(26)27)8-5-11-25(15-21)14-17-12-23-20(24-13-17)18-6-3-4-10-22-18/h3-4,6,10,12-13H,2,5,7-9,11,14-16H2,1H3
• InChIKey: GWVOCSBWJIDXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6924696
• LogD (pH = 7.4): 1.0975233
• Log P: 1.9470872
• 摩尔折射率: 115.9039 cm^3
• 极化性: 41.302967 Å^3

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.26