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

• ChemBase编号: 198973
• 分子式: C31H31N3O5S
• 平均质量: 557.65994
• 单一同位素质量: 557.19844211
• SMILES: c1(c(nc([nH]c1=O)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31N3O5S/c1-19-23-17-25(39-3)24(38-2)16-22(23)14-15-34(19)26(35)18-40-31-32-29(36)28(30(37)33-31)27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-17,19,27H,14-15,18H2,1-3H3,(H2,32,33,36,37)/t19-/m0/s1
• InChIKey: RIELSUKFADYCKC-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254883
• PubChem CID: 16399304

理论计算性质

• Acid pKa: 7.632985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.065033
• LogD (pH = 7.4): 4.868291
• Log P: 5.0682173
• 摩尔折射率: 165.3594 cm^3
• 极化性: 59.96031 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 8
• 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