2-(3-oxo-9-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetamide

• ChemBase编号: 613584
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)c1ncccc1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2cnc(nc2)c2ccccn2)CCC1=O
• InChI: InChI=1S/C21H26N6O2/c22-18(28)14-27-15-21(5-4-19(27)29)6-9-26(10-7-21)13-16-11-24-20(25-12-16)17-3-1-2-8-23-17/h1-3,8,11-12H,4-7,9-10,13-15H2,(H2,22,28)
• InChIKey: GTJZXPXNOYRSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-9-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• IUPAC传统名: 2-(3-oxo-9-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• 别名: 2-{3-oxo-9-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.037851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.563065
• LogD (pH = 7.4): -0.7715691
• Log P: 0.18363011
• 摩尔折射率: 119.2161 cm^3
• 极化性: 42.512707 Å^3
• 极化表面积: 105.31 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.23
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5