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

• ChemBase编号: 788078
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(cc(SC)cc2)CC1)C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C17H21N3O3S/c1-18-14(16(22)19(2)17(18)23)9-15(21)20-7-6-11-8-13(24-3)5-4-12(11)10-20/h4-5,8,14H,6-7,9-10H2,1-3H3
• InChIKey: VXZUPAANADLKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95707226
• LogD (pH = 7.4): 0.9570722
• Log P: 0.95707226
• 摩尔折射率: 93.6655 cm^3
• 极化性: 35.82129 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.21
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3