2-[(5-methylpyrazin-2-yl)methyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794258
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2ccc(=O)[nH]c2)CCC1=O
• InChI: InChI=1S/C21H25N5O3/c1-15-9-23-17(11-22-15)12-26-14-21(7-5-19(26)28)6-2-8-25(13-21)20(29)16-3-4-18(27)24-10-16/h3-4,9-11H,2,5-8,12-14H2,1H3,(H,24,27)
• InChIKey: PINSQGQTXSTUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(6-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): -1.3652738
• LogD (pH = 7.4): -1.3655038
• Log P: -1.3652536
• 摩尔折射率: 107.0363 cm^3
• 极化性: 40.760548 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.587156
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.54
• LOG S: -2.08
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1