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

• ChemBase编号: 472611
• 分子式: C19H33N5S
• 平均质量: 363.56382
• 单一同位素质量: 363.24566708
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cnc(nc1)SCCCC)CC2
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H33N5S/c1-4-5-12-25-18-20-13-17(14-21-18)15-24-8-6-19(7-9-24)16-22(2)10-11-23(19)3/h13-14H,4-12,15-16H2,1-3H3
• InChIKey: ZESDJKPSMWMRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-{[2-(butylthio)pyrimidin-5-yl]methyl}-1,4-dimethyl-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): -3.6476283
• LogD (pH = 7.4): -0.46423456
• Log P: 2.3159509
• 摩尔折射率: 109.2835 cm^3
• 极化性: 42.36991 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.69
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6