5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase编号: 227032
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: c1(c(=O)c(coc1O)CN1Cc2c(cc(c(c2)OC)OC)CC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1coc(c(c1=O)CN1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C28H38N2O5/c1-27(2)10-21-11-28(3,16-27)17-30(21)14-22-25(31)20(15-35-26(22)32)13-29-7-6-18-8-23(33-4)24(34-5)9-19(18)12-29/h8-9,15,21,32H,6-7,10-14,16-17H2,1-5H3
• InChIKey: KNCQWONQTIZHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC传统名: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-hydroxy-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

登记号

• PubChem SID: 164282942
• PubChem CID: 71754173

理论计算性质

• Acid pKa: 7.714814
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20510106
• LogD (pH = 7.4): 2.5485122
• Log P: 2.8643794
• 摩尔折射率: 146.3548 cm^3
• 极化性: 53.155365 Å^3
• 极化表面积: 71.47 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