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

• ChemBase编号: 488591
• 分子式: C19H26F2N2OS
• 平均质量: 368.4843464
• 单一同位素质量: 368.1733909
• SMILES: N1(C(=O)CCSC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2OS/c1-25-11-6-17(24)23-10-8-19(14-23)7-3-9-22(13-19)12-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3
• InChIKey: QYSSWSRJLLHXFF-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}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(methylthio)propanoyl]-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): 1.1306236
• LogD (pH = 7.4): 2.7280385
• Log P: 3.0328665
• 摩尔折射率: 99.1675 cm^3
• 极化性: 37.93996 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4