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

• ChemBase编号: 203772
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C24H31NO5/c1-4-17-13-21(26)30-22-15(2)20(9-8-19(17)22)29-16(3)23(27)25-12-11-24(28)10-6-5-7-18(24)14-25/h8-9,13,16,18,28H,4-7,10-12,14H2,1-3H3/t16?,18-,24-/m0/s1
• InChIKey: JIPKFKKTDLZWLP-UUOAJKPESA-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)-4-ethyl-8-methyl-2H-chromen-2-one
• IUPAC传统名: 7-({1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-4-ethyl-8-methylchromen-2-one

登记号

• PubChem SID: 164259682
• PubChem CID: 16400924

理论计算性质

• Acid pKa: 14.469562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.151555
• LogD (pH = 7.4): 3.151555
• Log P: 3.151555
• 摩尔折射率: 114.2318 cm^3
• 极化性: 44.304058 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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