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

• ChemBase编号: 202500
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H36N2O6/c1-3-6-19-15-25(32)35-26-18(2)22(9-8-21(19)26)34-17-23(30)28-13-10-24(31)29-14-12-27(33)11-5-4-7-20(27)16-29/h8-9,15,20,33H,3-7,10-14,16-17H2,1-2H3,(H,28,30)/t20-,27-/m0/s1
• InChIKey: FLDOKNRIKFIKLS-DCFHFQCYSA-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-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164258410
• PubChem CID: 16400193

理论计算性质

• Acid pKa: 14.32936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1590886
• LogD (pH = 7.4): 2.1590889
• Log P: 2.159089
• 摩尔折射率: 131.8418 cm^3
• 极化性: 51.05863 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 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