5-cyclohexyl-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: 193173
• 分子式: C24H31N3O5S
• 平均质量: 473.58504
• 单一同位素质量: 473.19844211
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C1CCCCC1)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)C1CCCCC1
• InChI: InChI=1S/C24H31N3O5S/c1-14-17-12-19(32-3)18(31-2)11-16(17)9-10-27(14)20(28)13-33-24-25-22(29)21(23(30)26-24)15-7-5-4-6-8-15/h11-12,14-15H,4-10,13H2,1-3H3,(H2,25,26,29,30)/t14-/m0/s1
• InChIKey: JAIUOFMATCAEKT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexyl-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-cyclohexyl-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: 164249083
• PubChem CID: 6574710

理论计算性质

• Acid pKa: 7.7128754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6679387
• LogD (pH = 7.4): 3.498455
• Log P: 3.6705897
• 摩尔折射率: 137.1702 cm^3
• 极化性: 49.289955 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 6
• 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