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

• ChemBase编号: 640346
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc(C#N)ccc1)CCC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H16N4O/c19-11-13-5-3-8-16(20-13)22-10-4-9-18(12-22)14-6-1-2-7-15(14)21-17(18)23/h1-3,5-8H,4,9-10,12H2,(H,21,23)
• InChIKey: AHCVSEJUTVKCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.079615
• LogD (pH = 7.4): 3.0799093
• Log P: 3.0799139
• 摩尔折射率: 89.036 cm^3
• 极化性: 32.78449 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1