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

• ChemBase编号: 666798
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)C)CCC1=O
• InChI: InChI=1S/C20H26N6O2/c1-14-8-17(24-23-14)19(28)25-7-3-5-20(12-25)6-4-18(27)26(13-20)11-16-10-21-15(2)9-22-16/h8-10H,3-7,11-13H2,1-2H3,(H,23,24)
• InChIKey: BKFJVSKRTKWDEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8309841
• LogD (pH = 7.4): -0.83229774
• Log P: -0.83078533
• 摩尔折射率: 104.4624 cm^3
• 极化性: 39.510975 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.21
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3