2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 227299
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: c1(n(c(cc(=O)c1O)CN1CCSCC1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)c(=O)cc(n1C)CN1CCSCC1
• InChI: InChI=1S/C23H31N3O4S/c1-24-18(14-25-6-8-31-9-7-25)12-20(27)23(28)19(24)15-26-5-4-16-10-21(29-2)22(30-3)11-17(16)13-26/h10-12,28H,4-9,13-15H2,1-3H3
• InChIKey: KQFPBKJKKKAJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(thiomorpholin-4-ylmethyl)pyridin-4-one

登记号

• PubChem SID: 164283209
• PubChem CID: 71754429

理论计算性质

• Acid pKa: 11.13203
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0075790347
• LogD (pH = 7.4): 1.8211019
• Log P: 1.9479717
• 摩尔折射率: 129.2664 cm^3
• 极化性: 48.185383 Å^3
• 极化表面积: 65.48 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

• 分类: Derivatives & analogs of Natural Compounds