5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)pyridine-2-carbonitrile

• ChemBase编号: 552822
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H16N4O2/c20-11-14-6-5-13(12-21-14)17(24)23-9-7-19(8-10-23)15-3-1-2-4-16(15)22-18(19)25/h1-6,12H,7-10H2,(H,22,25)
• InChIKey: AOGPCPSPPLBKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)pyridine-2-carbonitrile
• IUPAC传统名: 5-({2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}carbonyl)pyridine-2-carbonitrile
• 别名: 5-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5194968
• LogD (pH = 7.4): 1.5194967
• Log P: 1.5194973
• 摩尔折射率: 93.3197 cm^3
• 极化性: 34.493565 Å^3
• 极化表面积: 86.09 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: 1
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 1