3-{2-[(8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2H-chromen-2-one

• ChemBase编号: 203298
• 分子式: C33H35NO5
• 平均质量: 525.6347
• 单一同位素质量: 525.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CC(=O)N1C[C@H]2C(CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CCC2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C33H35NO5/c1-21-10-11-23-7-3-4-9-27(23)29(21)20-38-25-12-13-26-22(2)28(32(36)39-30(26)17-25)18-31(35)34-16-15-33(37)14-6-5-8-24(33)19-34/h3-4,7,9-13,17,24,37H,5-6,8,14-16,18-20H2,1-2H3/t24-,33?/m0/s1
• InChIKey: OAZWRQIEBBNRAH-PPVAYSNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one

登记号

• PubChem SID: 164259208
• PubChem CID: 16400658

理论计算性质

• Acid pKa: 14.286858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.894066
• LogD (pH = 7.4): 4.894066
• Log P: 4.8940663
• 摩尔折射率: 150.7386 cm^3
• 极化性: 59.54797 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds