1'-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 651179
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(no1)c1ccccc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1onc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21-22(18-8-4-5-9-19(18)23-21)10-12-25(13-11-22)15-17-14-20(24-27-17)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H,23,26)
• InChIKey: XZSMANIWLCAGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(3-phenylisoxazol-5-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6519955
• LogD (pH = 7.4): 2.4153707
• Log P: 3.4562497
• 摩尔折射率: 105.8816 cm^3
• 极化性: 41.02349 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3