1,9-dimethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 635992
• 分子式: C18H31N5S
• 平均质量: 349.53724
• 单一同位素质量: 349.23001702
• SMILES: C12(N(CCN(C1)Cc1cnc(nc1)SCCC)C)CCN(CC2)C
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C18H31N5S/c1-4-11-24-17-19-12-16(13-20-17)14-23-10-9-22(3)18(15-23)5-7-21(2)8-6-18/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: WLIXNOVELUZVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-{[2-(propylthio)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7113743
• LogD (pH = 7.4): -0.9830991
• Log P: 1.8713822
• 摩尔折射率: 104.6825 cm^3
• 极化性: 40.525543 Å^3
• 极化表面积: 35.5 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: 1.73
• LOG S: -2.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5