7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

• ChemBase编号: 203843
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H31NO6/c1-18-24(34-17-25(30)29-14-13-28(32)12-4-3-5-20(28)16-29)11-10-22-23(15-26(31)35-27(18)22)19-6-8-21(33-2)9-7-19/h6-11,15,20,32H,3-5,12-14,16-17H2,1-2H3/t20-,28-/m0/s1
• InChIKey: QNTYLYQFGRWIJX-MMTVBGGISA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-4-(4-methoxyphenyl)-8-methylchromen-2-one

登记号

• PubChem SID: 164259753
• PubChem CID: 16400960

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1143548
• LogD (pH = 7.4): 3.1143548
• Log P: 3.1143548
• 摩尔折射率: 140.8708 cm^3
• 极化性: 50.880726 Å^3
• 极化表面积: 85.3 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

• 分类: Derivatives & analogs of Natural Compounds