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

• ChemBase编号: 380830
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-16-7-9-17(10-8-16)27-15-20(25)24-13-11-22(12-14-24)18-5-3-4-6-19(18)23(2)21(22)26/h3-10H,11-15H2,1-2H3
• InChIKey: VNWGDKXJZUFIEI-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-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(4-methylphenoxy)acetyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(4-methylphenoxy)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.5354397
• LogD (pH = 7.4): 2.5354397
• Log P: 2.5354397
• 摩尔折射率: 103.5757 cm^3
• 极化性: 39.87918 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
• Acid pKa: 16.585867
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.28
• LOG S: -4.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3