6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 202396
• 分子式: C31H33NO6
• 平均质量: 515.59682
• 单一同位素质量: 515.23078778
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(C)c(CC(=O)N3CC[C@@]4([C@H](C3)CCCC4)O)c(=O)oc1c2C
• InChI: InChI=1S/C31H33NO6/c1-18-23-14-25-26(20-7-9-22(36-3)10-8-20)17-37-28(25)19(2)29(23)38-30(34)24(18)15-27(33)32-13-12-31(35)11-5-4-6-21(31)16-32/h7-10,14,17,21,35H,4-6,11-13,15-16H2,1-3H3/t21-,31-/m0/s1
• InChIKey: IPRBAVHFEKFSKR-BGOLNKOXSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 6-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

登记号

• PubChem SID: 164258306
• PubChem CID: 16400136

理论计算性质

• Acid pKa: 14.281027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9864647
• LogD (pH = 7.4): 3.986465
• Log P: 3.986465
• 摩尔折射率: 143.6531 cm^3
• 极化性: 57.77666 Å^3
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 4
• 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