6-methyl-2-oxo-5-({2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 352242
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)N2CC3(C(=O)Nc4c3cccc4)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H18N4O3/c1-12-14(9-13(10-21)17(25)22-12)18(26)24-8-4-7-20(11-24)15-5-2-3-6-16(15)23-19(20)27/h2-3,5-6,9H,4,7-8,11H2,1H3,(H,22,25)(H,23,27)
• InChIKey: CORVLOQBIPHYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-({2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5-({2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-yl}carbonyl)-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)carbonyl]-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.875207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47029728
• LogD (pH = 7.4): -0.011700449
• Log P: 0.48614907
• 摩尔折射率: 101.576 cm^3
• 极化性: 36.92796 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.53
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 1