3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 202223
• 分子式: C29H33NO5
• 平均质量: 475.57602
• 单一同位素质量: 475.23587316
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(C)cccc1)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1C
• InChI: InChI=1S/C29H33NO5/c1-19-7-3-4-8-21(19)18-34-23-10-11-24-20(2)25(28(32)35-26(24)15-23)16-27(31)30-14-13-29(33)12-6-5-9-22(29)17-30/h3-4,7-8,10-11,15,22,33H,5-6,9,12-14,16-18H2,1-2H3/t22-,29-/m0/s1
• InChIKey: KAMCCBBMMFEIJI-ZTOMLWHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164258133
• PubChem CID: 16400028

理论计算性质

• Acid pKa: 14.286858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9045892
• LogD (pH = 7.4): 3.9045892
• Log P: 3.9045894
• 摩尔折射率: 134.2884 cm^3
• 极化性: 52.03844 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

• 分类: Derivatives & analogs of Natural Compounds