8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 401869
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H24N4O3/c26-18-5-4-17(12-23-18)20(28)24-10-2-7-21(14-24)8-6-19(27)25(15-21)13-16-3-1-9-22-11-16/h1,3-5,9,11-12H,2,6-8,10,13-15H2,(H,23,26)
• InChIKey: HIQCVSVMFVTPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43270278
• LogD (pH = 7.4): -0.36168286
• Log P: -0.3604232
• 摩尔折射率: 105.1239 cm^3
• 极化性: 39.86874 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.14
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3