6-methyl-2-oxo-5-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 566208
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)23-7-4-5-19(18(23)26)6-8-22(11-19)17(25)15-9-14(10-20)16(24)21-13(15)3/h9,12H,4-8,11H2,1-3H3,(H,21,24)
• InChIKey: LRMFUMUKTPDDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-[6-oxo-7-(propan-2-yl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{7-isopropyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(7-isopropyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.8752103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18430357
• LogD (pH = 7.4): -0.6662986
• Log P: -0.16845135
• 摩尔折射率: 98.3131 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: -0.25
• LOG S: -3.16
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2