5-[(3,4-dichlorophenyl)methyl]-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: 206633
• 分子式: C25H25Cl2N3O5S
• 平均质量: 550.4541
• 单一同位素质量: 549.08919728
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)C(=O)CSc1nc(O)c(c(=O)[nH]1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C25H25Cl2N3O5S/c1-13-16-11-21(35-3)20(34-2)10-15(16)6-7-30(13)22(31)12-36-25-28-23(32)17(24(33)29-25)8-14-4-5-18(26)19(27)9-14/h4-5,9-11,13H,6-8,12H2,1-3H3,(H2,28,29,32,33)/t13-/m0/s1
• InChIKey: JIRLDNPBWQMFMK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-dichlorophenyl)methyl]-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-[(3,4-dichlorophenyl)methyl]-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: 164262543
• PubChem CID: 1425182

理论计算性质

• Acid pKa: 7.0035853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8420773
• LogD (pH = 7.4): 4.312618
• Log P: 4.855484
• 摩尔折射率: 150.3254 cm^3
• 极化性: 54.22718 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: false

分子性质

产品相关信息

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