8-(3-ethyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 314411
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H28N6O2/c1-3-16-9-18(25-24-16)20(29)26-8-4-6-21(13-26)7-5-19(28)27(14-21)12-17-11-22-15(2)10-23-17/h9-11H,3-8,12-14H2,1-2H3,(H,24,25)
• InChIKey: UZBUJWGMMDHURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-2H-pyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.784483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13041548
• LogD (pH = 7.4): -0.13199568
• Log P: -0.1302495
• 摩尔折射率: 109.0893 cm^3
• 极化性: 41.345108 Å^3
• 极化表面积: 95.08 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: 1
• Log P: -0.74
• LOG S: -2.77
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4