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

• ChemBase编号: 854306
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H24N2O2/c1-22-19-10-4-3-9-18(19)21(20(22)24)11-6-12-23(15-21)14-16-7-5-8-17(13-16)25-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
• InChIKey: LZAKYYACUUACBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4832304
• LogD (pH = 7.4): 2.2523632
• Log P: 3.0009298
• 摩尔折射率: 99.223 cm^3
• 极化性: 38.438828 Å^3
• 极化表面积: 32.78 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: 3.47
• LOG S: -4.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3