5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase编号: 203165
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: N1(C(=O)C(Oc2c3c(cc(=O)oc3cc(c2)C)CCC)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C25H33NO5/c1-4-7-18-14-22(27)31-21-13-16(2)12-20(23(18)21)30-17(3)24(28)26-11-10-25(29)9-6-5-8-19(25)15-26/h12-14,17,19,29H,4-11,15H2,1-3H3/t17?,19-,25-/m0/s1
• InChIKey: QGXFHCQDCFOODI-LNPMHHSESA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC传统名: 5-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-7-methyl-4-propylchromen-2-one

登记号

• PubChem SID: 164259075
• PubChem CID: 16400573

理论计算性质

• Acid pKa: 14.469561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5961237
• LogD (pH = 7.4): 3.5961237
• Log P: 3.5961237
• 摩尔折射率: 118.8328 cm^3
• 极化性: 46.142345 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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