5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 501561
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2c[nH]c(=O)c(c2C)C#N)CCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-3-22-11-19(7-5-16(22)24)6-4-8-23(12-19)18(26)15-10-21-17(25)14(9-20)13(15)2/h10H,3-8,11-12H2,1-2H3,(H,21,25)
• InChIKey: DJQZDKHVFWTTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{8-ethyl-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl}-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(8-ethyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)carbonyl]-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46701592
• LogD (pH = 7.4): -0.8886933
• Log P: -0.45519605
• 摩尔折射率: 96.7524 cm^3
• 极化性: 36.56959 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.08
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2