2-benzyl-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 764279
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-28-20-18(8-5-11-23-20)21(27)24-12-9-22(10-13-24)14-19(26)25(16-22)15-17-6-3-2-4-7-17/h2-8,11H,9-10,12-16H2,1H3
• InChIKey: YFEXZUNBOLXHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-{[2-(methylthio)pyridin-3-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.440412
• LogD (pH = 7.4): 2.4406848
• Log P: 2.4406884
• 摩尔折射率: 113.019 cm^3
• 极化性: 43.085575 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4