2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase编号: 691006
• 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)CN(c1cc(C(=O)N)ccn1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)c2nccc(c2)C(=O)N)CCC1=O
• InChI: InChI=1S/C21H26N6O2/c1-15-10-25-17(11-24-15)12-27-14-21(6-3-19(27)28)5-2-8-26(13-21)18-9-16(20(22)29)4-7-23-18/h4,7,9-11H,2-3,5-6,8,12-14H2,1H3,(H2,22,29)
• InChIKey: IYVPGWLNRAXTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• 别名: 2-{8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21548554
• LogD (pH = 7.4): -0.14977413
• Log P: -0.1488638
• 摩尔折射率: 109.0978 cm^3
• 极化性: 41.16199 Å^3
• 极化表面积: 105.31 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: -0.08
• LOG S: -3.32
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4