9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657690
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1(CC(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)nccc1C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H28N6O2/c1-16-11-23-18(12-22-16)13-26-15-21(5-3-19(26)28)6-9-25(10-7-21)20(29)14-27-17(2)4-8-24-27/h4,8,11-12H,3,5-7,9-10,13-15H2,1-2H3
• InChIKey: OYOSSRXWLVZUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(5-methylpyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(5-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89476424
• LogD (pH = 7.4): -0.8944306
• Log P: -0.8944263
• 摩尔折射率: 119.3415 cm^3
• 极化性: 41.550125 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.48
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4