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

• ChemBase编号: 663362
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(c1c(C#N)cccn1)CC2
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H16N4O/c19-12-13-4-3-9-20-16(13)22-10-7-18(8-11-22)14-5-1-2-6-15(14)21-17(18)23/h1-6,9H,7-8,10-11H2,(H,21,23)
• InChIKey: OMJXUUSOUCOTKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5372274
• LogD (pH = 7.4): 2.5381436
• Log P: 2.538156
• 摩尔折射率: 89.562 cm^3
• 极化性: 32.780643 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: 2.38
• LOG S: -3.72
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 1