5-{3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 445098
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N3O3S/c1-23-12-3-2-11-9-19(7-6-10(11)8-12)14(20)5-4-13-15(21)18-16(22)17-13/h2-3,8,13H,4-7,9H2,1H3,(H2,17,18,21,22)
• InChIKey: IXLHZEWNZGAPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[6-(methylthio)-3,4-dihydro-2(1H)-isoquinolinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79835
• LogD (pH = 7.4): 0.79590344
• Log P: 0.7983813
• 摩尔折射率: 88.6271 cm^3
• 极化性: 33.987144 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4