9-(3-ethyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537771
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H28N6O2/c1-3-16-10-18(25-24-16)20(29)26-8-6-21(7-9-26)5-4-19(28)27(14-21)13-17-12-22-15(2)11-23-17/h10-12H,3-9,13-14H2,1-2H3,(H,24,25)
• InChIKey: KNTLAEJOPCHHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.286323
• LogD (pH = 7.4): -0.28790107
• Log P: -0.28615695
• 摩尔折射率: 109.2433 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: -0.86
• LOG S: -2.67
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4