7-[(2,3-difluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 825163
• 分子式: C21H26F2N4S
• 平均质量: 404.5197464
• 单一同位素质量: 404.18462429
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(Cc3cnc(nc3)SC)CC2)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4S/c1-28-20-24-10-16(11-25-20)12-27-9-7-21(15-27)6-3-8-26(14-21)13-17-4-2-5-18(22)19(17)23/h2,4-5,10-11H,3,6-9,12-15H2,1H3
• InChIKey: UGMZPJQJPVREOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4925376
• LogD (pH = 7.4): 2.8924212
• Log P: 3.8557947
• 摩尔折射率: 111.7969 cm^3
• 极化性: 42.37074 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.22
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4