1-methyl-1'-[2-(4-methylphenoxy)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 501408
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)COc1ccc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-16-8-10-17(11-9-16)27-14-20(25)24-13-5-12-22(15-24)18-6-3-4-7-19(18)23(2)21(22)26/h3-4,6-11H,5,12-15H2,1-2H3
• InChIKey: QPFJIHROSRWUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(4-methylphenoxy)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(4-methylphenoxy)acetyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[(4-methylphenoxy)acetyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.573906
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6913474
• LogD (pH = 7.4): 2.6913474
• Log P: 2.6913474
• 摩尔折射率: 103.4217 cm^3
• 极化性: 39.879013 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3