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

• ChemBase编号: 865027
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C1(COC)CCC1)CC2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H26N2O3/c1-21-16-7-4-3-6-15(16)20(18(21)24)10-12-22(13-11-20)17(23)19(14-25-2)8-5-9-19/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: WVDKCUOLKIRZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[1-(methoxymethyl)cyclobutanecarbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-methylspiro[indole-3,4'-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): 1.6478488
• LogD (pH = 7.4): 1.6478494
• Log P: 1.6478494
• 摩尔折射率: 95.5995 cm^3
• 极化性: 37.021675 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: 2.05
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3