2-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzonitrile

• ChemBase编号: 445776
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H19N3O2/c1-23-18-9-5-4-8-17(18)21(20(23)26)10-12-24(13-11-21)19(25)16-7-3-2-6-15(16)14-22/h2-9H,10-13H2,1H3
• InChIKey: REDFPTJFEXIPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2153854
• LogD (pH = 7.4): 2.2153854
• Log P: 2.2153854
• 摩尔折射率: 98.9645 cm^3
• 极化性: 37.211582 Å^3
• 极化表面积: 64.41 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: 1.39
• LOG S: -3.17
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 1