3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 202928
• 分子式: C26H33NO5
• 平均质量: 439.54392
• 单一同位素质量: 439.23587316
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)CC)cc3)CCCC2
• Canonical SMILES: CCC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H33NO5/c1-2-22(24(28)27-14-13-26(30)12-6-5-7-17(26)16-27)31-18-10-11-20-19-8-3-4-9-21(19)25(29)32-23(20)15-18/h10-11,15,17,22,30H,2-9,12-14,16H2,1H3/t17-,22?,26-/m0/s1
• InChIKey: MICDTNYKBXNWCV-YEVCRYSQSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl}oxy)-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164258838
• PubChem CID: 16400442

理论计算性质

• Acid pKa: 14.468527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5370493
• LogD (pH = 7.4): 3.5370493
• Log P: 3.5370493
• 摩尔折射率: 120.8705 cm^3
• 极化性: 47.330566 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