6-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-2-carbonitrile

• ChemBase编号: 469326
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H18N4O/c1-22-16-7-3-2-6-15(16)19(18(22)24)9-11-23(12-10-19)17-8-4-5-14(13-20)21-17/h2-8H,9-12H2,1H3
• InChIKey: LIRMXUACGZYAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}pyridine-2-carbonitrile
• 别名: 6-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7877643
• LogD (pH = 7.4): 2.7880685
• Log P: 2.7880723
• 摩尔折射率: 92.3059 cm^3
• 极化性: 34.625072 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.77
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1