5-benzyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase编号: 193238
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccccc1)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O5S/c1-15-18-13-21(33-3)20(32-2)12-17(18)9-10-28(15)22(29)14-34-25-26-23(30)19(24(31)27-25)11-16-7-5-4-6-8-16/h4-8,12-13,15H,9-11,14H2,1-3H3,(H2,26,27,30,31)/t15-/m0/s1
• InChIKey: RBJUUDFZNRIDMB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-benzyl-2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3H-pyrimidin-4-one

登记号

• PubChem SID: 164249148
• PubChem CID: 6574731

理论计算性质

• Acid pKa: 7.648358
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6443202
• LogD (pH = 7.4): 3.4530766
• Log P: 3.6473944
• 摩尔折射率: 140.7158 cm^3
• 极化性: 50.387432 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds