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

• ChemBase编号: 202273
• 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)CCC)ccc(c2C)OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H34N2O6/c1-3-6-18-13-24(31)34-25-17(2)21(9-8-20(18)25)33-16-22(29)27-14-23(30)28-12-11-26(32)10-5-4-7-19(26)15-28/h8-9,13,19,32H,3-7,10-12,14-16H2,1-2H3,(H,27,29)/t19-,26-/m0/s1
• InChIKey: FUCOAYIAWPBVSC-SIBVEZHUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164258183
• PubChem CID: 16400060

理论计算性质

• Acid pKa: 12.235713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9220762
• LogD (pH = 7.4): 1.9220706
• Log P: 1.9220762
• 摩尔折射率: 127.1424 cm^3
• 极化性: 49.223106 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds