7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 654109
• 分子式: C22H28F2N4S
• 平均质量: 418.5463264
• 单一同位素质量: 418.20027436
• SMILES: c1(ncc(CN2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H28F2N4S/c1-2-29-21-25-11-18(12-26-21)14-28-9-7-22(16-28)6-3-8-27(15-22)13-17-4-5-19(23)20(24)10-17/h4-5,10-12H,2-3,6-9,13-16H2,1H3
• InChIKey: DMMSQXQYGREHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-{[2-(ethylthio)-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): 0.5657846
• LogD (pH = 7.4): 3.0458956
• Log P: 4.1088247
• 摩尔折射率: 116.5947 cm^3
• 极化性: 44.20871 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5