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

• ChemBase编号: 494852
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)Cc1c(C)cccc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)Cc1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-8-3-4-9-17(16)14-20(25)24-13-7-12-22(15-24)18-10-5-6-11-19(18)23(2)21(22)26/h3-6,8-11H,7,12-15H2,1-2H3
• InChIKey: WPMWNQDKLUIMPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0087836
• LogD (pH = 7.4): 3.0087836
• Log P: 3.0087836
• 摩尔折射率: 102.1815 cm^3
• 极化性: 39.20432 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2