(3aR,5S,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 211368
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H35NO4/c1-16-6-5-8-26(2)13-24-19(12-21(16)26)20(25(28)31-24)15-27-9-7-17-10-22(29-3)23(30-4)11-18(17)14-27/h10-12,16,19-20,24H,5-9,13-15H2,1-4H3/t16-,19+,20?,24+,26+/m0/s1
• InChIKey: APKCVAIEWYWHDF-GVNBYNASSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164267278
• PubChem CID: 16403826

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4243731
• LogD (pH = 7.4): 3.198253
• Log P: 4.0353813
• 摩尔折射率: 121.8166 cm^3
• 极化性: 47.564964 Å^3
• 极化表面积: 48.0 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: Rare Derivatives of Natural Compounds