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

• ChemBase编号: 716789
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1cc(C#N)ccc1)CCC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H19N3O2/c1-23-18-9-3-2-8-17(18)21(20(23)26)10-5-11-24(14-21)19(25)16-7-4-6-15(12-16)13-22/h2-4,6-9,12H,5,10-11,14H2,1H3
• InChIKey: QVOROGHRIROSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC传统名: 3-({1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}carbonyl)benzonitrile
• 别名: 3-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-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): 2.3712928
• LogD (pH = 7.4): 2.371293
• Log P: 2.371293
• 摩尔折射率: 98.8105 cm^3
• 极化性: 37.208706 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: 1.86
• LOG S: -3.57
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 1