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

• ChemBase编号: 861228
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c(C#N)cccn1)CCC2
• Canonical SMILES: N#Cc1cccnc1N1CCCC2(C1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C19H18N4O/c1-22-16-8-3-2-7-15(16)19(18(22)24)9-5-11-23(13-19)17-14(12-20)6-4-10-21-17/h2-4,6-8,10H,5,9,11,13H2,1H3
• InChIKey: ALQBIVVVCWHOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5572274
• LogD (pH = 7.4): 2.558118
• Log P: 2.5581295
• 摩尔折射率: 92.5239 cm^3
• 极化性: 34.620792 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: 2.54
• LOG S: -3.96
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1