1-methyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 495560
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC2(CC1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C20H21N3O2S/c1-22-16-8-4-3-7-15(16)20(19(22)25)9-12-23(13-10-20)18(24)14-6-5-11-21-17(14)26-2/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: YCEJPJVRICDRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(methylsulfanyl)pyridine-3-carbonyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-{[2-(methylthio)pyridin-3-yl]carbonyl}spiro[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): 2.3640156
• LogD (pH = 7.4): 2.364288
• Log P: 2.3642917
• 摩尔折射率: 104.1584 cm^3
• 极化性: 39.39045 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2