1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 708411
• 分子式: C19H27FN2O2S
• 平均质量: 366.4932832
• 单一同位素质量: 366.17772733
• SMILES: N1(C(=O)CSC)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H27FN2O2S/c1-24-16-4-5-17(20)15(10-16)11-21-8-3-6-19(13-21)7-9-22(14-19)18(23)12-25-2/h4-5,10H,3,6-9,11-14H2,1-2H3
• InChIKey: IUCHVRPLGPAKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(methylsulfanyl)ethanone
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(methylthio)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09252835
• LogD (pH = 7.4): 1.8019689
• Log P: 2.2879245
• 摩尔折射率: 100.8133 cm^3
• 极化性: 38.94506 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3