1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 573258
• 分子式: C18H24F2N2OS
• 平均质量: 354.4577664
• 单一同位素质量: 354.15774084
• SMILES: N1(C(=O)CSC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2OS/c1-24-11-16(23)22-9-7-18(13-22)6-3-8-21(12-18)10-14-4-2-5-15(19)17(14)20/h2,4-5H,3,6-13H2,1H3
• InChIKey: CGLKRTSDBQUBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 7-(2,3-difluorobenzyl)-2-[(methylthio)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.68605524
• LogD (pH = 7.4): 2.28347
• Log P: 2.5882978
• 摩尔折射率: 94.5665 cm^3
• 极化性: 36.10934 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3