3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase编号: 202281
• 分子式: C32H39NO8
• 平均质量: 565.65396
• 单一同位素质量: 565.26756721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(c(c(c1)OC)OC)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1OC)OC
• InChI: InChI=1S/C32H39NO8/c1-19-23-9-10-25(40-18-21-14-26(37-3)30(39-5)27(15-21)38-4)20(2)29(23)41-31(35)24(19)16-28(34)33-13-12-32(36)11-7-6-8-22(32)17-33/h9-10,14-15,22,36H,6-8,11-13,16-18H2,1-5H3/t22-,32-/m0/s1
• InChIKey: GKONWEVJMOMYAD-ICACTRECSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC传统名: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

登记号

• PubChem SID: 164258191
• PubChem CID: 16400066

理论计算性质

• Acid pKa: 14.286414
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4315753
• LogD (pH = 7.4): 3.4315755
• Log P: 3.4315755
• 摩尔折射率: 153.678 cm^3
• 极化性: 59.626858 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 8
• 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