7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 202368
• 分子式: C28H37NO5
• 平均质量: 467.59708
• 单一同位素质量: 467.26717329
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C([C@H]2[C@](CC1)(O)CCCC2)CCCC)CCC3
• Canonical SMILES: CCCCC1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C28H37NO5/c1-3-4-11-23-22-10-5-6-14-28(22,32)15-16-29(23)25(30)17-33-24-13-12-20-19-8-7-9-21(19)27(31)34-26(20)18(24)2/h12-13,22-23,32H,3-11,14-17H2,1-2H3/t22-,23?,28-/m0/s1
• InChIKey: DYFCHKHQBWBZGI-WVCGAZCHSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-{2-[(4aS,8aS)-1-butyl-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164258278
• PubChem CID: 16400121

理论计算性质

• Acid pKa: 14.457766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.34285
• LogD (pH = 7.4): 4.34285
• Log P: 4.34285
• 摩尔折射率: 130.4376 cm^3
• 极化性: 50.934555 Å^3
• 极化表面积: 76.07 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