2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}benzonitrile

• ChemBase编号: 407708
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1c(C#N)cccc1)CCC2
• Canonical SMILES: N#Cc1ccccc1CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H21N3O/c1-23-19-10-5-4-9-18(19)21(20(23)25)11-6-12-24(15-21)14-17-8-3-2-7-16(17)13-22/h2-5,7-10H,6,11-12,14-15H2,1H3
• InChIKey: MOWMCFZHWOOTAK-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'-ylmethyl}benzonitrile
• IUPAC传统名: 2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-ylmethyl}benzonitrile
• 别名: 2-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29974315
• LogD (pH = 7.4): 2.0716665
• Log P: 3.0146973
• 摩尔折射率: 98.4814 cm^3
• 极化性: 37.754246 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2