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

• ChemBase编号: 227592
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(n(c(cc(=O)c1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)C)CN1CCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc(=O)c(c(n1C)CN1CCCC1)O
• InChI: InChI=1S/C23H31N3O4/c1-24-18(12-20(27)23(28)19(24)15-25-7-4-5-8-25)14-26-9-6-16-10-21(29-2)22(30-3)11-17(16)13-26/h10-12,28H,4-9,13-15H2,1-3H3
• InChIKey: FUKTULUWUXEASG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283502
• PubChem CID: 71754719

理论计算性质

• Acid pKa: 11.373536
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.94388825
• LogD (pH = 7.4): 1.5021698
• Log P: 1.9926103
• 摩尔折射率: 121.4473 cm^3
• 极化性: 45.12091 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