1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 674533
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H26N6S/c1-2-26-18-22-13-16(14-23-18)15-25-10-3-5-19(25)6-11-24(12-7-19)17-20-8-4-9-21-17/h4,8-9,13-14H,2-3,5-7,10-12,15H2,1H3
• InChIKey: QOVBOCGCDPUFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.05475328
• LogD (pH = 7.4): 1.8235811
• Log P: 2.5539336
• 摩尔折射率: 108.7582 cm^3
• 极化性: 40.882313 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.34
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5