7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 699830
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cnc(nc1)SCc1ccccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-16-8-19(17(25)22-16)6-7-23(13-19)11-15-9-20-18(21-10-15)26-12-14-4-2-1-3-5-14/h1-5,9-10H,6-8,11-13H2,(H,22,24,25)
• InChIKey: LURSJAPYQSIAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[2-(benzylthio)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.117842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66347754
• LogD (pH = 7.4): 1.0972149
• Log P: 1.7886326
• 摩尔折射率: 101.7704 cm^3
• 极化性: 39.134777 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.56
• LOG S: -2.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5