7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase编号: 207456
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-14-15(2)23(27)30-21-16(3)20(9-8-19(14)21)29-17(4)22(26)25-12-11-24(28)10-6-5-7-18(24)13-25/h8-9,17-18,28H,5-7,10-13H2,1-4H3/t17?,18-,24-/m0/s1
• InChIKey: KYOZFCGRLRKQNZ-SLLFDQQSSA-N

名称和登记号

名称

• IUPAC标准名: 7-({1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4,8-trimethylchromen-2-one

登记号

• PubChem SID: 164263366
• PubChem CID: 16401844

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.469562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.102537
• LogD (pH = 7.4): 3.102537
• Log P: 3.102537
• 摩尔折射率: 113.9879 cm^3
• 极化性: 44.30394 Å^3
• 极化表面积: 76.07 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds