3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-ethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 203861
• 分子式: C26H33NO5
• 平均质量: 439.54392
• 单一同位素质量: 439.23587316
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)CC)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)N1CC[C@@]3([C@H](C1)CCCC3)O)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H33NO5/c1-2-17-13-21-19-8-3-4-9-20(19)25(29)32-23(21)14-22(17)31-16-24(28)27-12-11-26(30)10-6-5-7-18(26)15-27/h13-14,18,30H,2-12,15-16H2,1H3/t18-,26-/m0/s1
• InChIKey: DMIBOEQGDVBRAP-QYBDOPJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-2-ethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-2-ethyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164259771
• PubChem CID: 16400974

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4037528
• LogD (pH = 7.4): 3.4037528
• Log P: 3.4037528
• 摩尔折射率: 121.4948 cm^3
• 极化性: 47.254513 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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