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

• ChemBase编号: 202482
• 分子式: C26H34N2O6
• 平均质量: 470.55796
• 单一同位素质量: 470.24168682
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H34N2O6/c1-3-18-14-24(31)34-25-17(2)21(8-7-20(18)25)33-16-22(29)27-12-9-23(30)28-13-11-26(32)10-5-4-6-19(26)15-28/h7-8,14,19,32H,3-6,9-13,15-16H2,1-2H3,(H,27,29)/t19-,26-/m0/s1
• InChIKey: PRNWCEKWFTVSGS-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-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164258392
• PubChem CID: 16400181

理论计算性质

• Acid pKa: 14.329378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7145199
• LogD (pH = 7.4): 1.7145202
• Log P: 1.7145203
• 摩尔折射率: 127.2408 cm^3
• 极化性: 49.223118 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 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