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

• ChemBase编号: 203453
• 分子式: C27H29NO5
• 平均质量: 447.52286
• 单一同位素质量: 447.20457303
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H29NO5/c1-18-23(32-17-24(29)28-14-13-27(31)12-6-5-9-20(27)16-28)11-10-21-22(15-25(30)33-26(18)21)19-7-3-2-4-8-19/h2-4,7-8,10-11,15,20,31H,5-6,9,12-14,16-17H2,1H3/t20-,27-/m0/s1
• InChIKey: HIWDCYQWMCCQQA-DCFHFQCYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259363
• PubChem CID: 16400748

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.272026
• LogD (pH = 7.4): 3.272026
• Log P: 3.272026
• 摩尔折射率: 134.4076 cm^3
• 极化性: 48.354927 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 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