N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase编号: 203531
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H34N2O6/c1-16-12-20(24-17(2)18(3)25(31)34-21(24)13-16)33-15-22(29)27-10-7-23(30)28-11-9-26(32)8-5-4-6-19(26)14-28/h12-13,19,32H,4-11,14-15H2,1-3H3,(H,27,29)/t19-,26-/m0/s1
• InChIKey: DSJLURPRTPFQLA-SIBVEZHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC传统名: N-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164259441
• PubChem CID: 16400783

理论计算性质

• Acid pKa: 14.35426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6655017
• LogD (pH = 7.4): 1.6655021
• Log P: 1.6655022
• 摩尔折射率: 126.9969 cm^3
• 极化性: 49.223064 Å^3
• 极化表面积: 105.17 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