5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 193858
• 分子式: C27H31N3O8
• 平均质量: 525.55034
• 单一同位素质量: 525.21111497
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1cc(c(cc1)OC)OC)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=O)[nH]c(c(c1=O)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)C)O
• InChI: InChI=1S/C27H31N3O8/c1-15(31)29-11-9-17-13-21(37-4)22(38-5)14-18(17)24(29)23-25(32)28-27(34)30(26(23)33)10-8-16-6-7-19(35-2)20(12-16)36-3/h6-7,12-14,24,32H,8-11H2,1-5H3,(H,28,34)
• InChIKey: UYNKLYCUFZZAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

登记号

• PubChem SID: 164249768
• PubChem CID: 4586120

理论计算性质

• Acid pKa: 6.5047126
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7204119
• LogD (pH = 7.4): 0.81479865
• Log P: 1.7613648
• 摩尔折射率: 147.0871 cm^3
• 极化性: 52.8852 Å^3
• 极化表面积: 126.87 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: Diastereomers & Tautomers
• 分类: Derivatives & analogs of Natural Compounds