7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-phenyl-2H-chromen-2-one

• ChemBase编号: 203369
• 分子式: C26H26ClNO5
• 平均质量: 467.94134
• 单一同位素质量: 467.14995062
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C26H26ClNO5/c27-21-12-20-19(17-6-2-1-3-7-17)13-25(30)33-22(20)14-23(21)32-16-24(29)28-11-10-26(31)9-5-4-8-18(26)15-28/h1-3,6-7,12-14,18,31H,4-5,8-11,15-16H2/t18-,26-/m0/s1
• InChIKey: GRLAPEBGTZDZOD-QYBDOPJKSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-chloro-4-phenylchromen-2-one

登记号

• PubChem SID: 164259279
• PubChem CID: 16400699

理论计算性质

• Acid pKa: 14.46686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3626494
• LogD (pH = 7.4): 3.3626494
• Log P: 3.3626494
• 摩尔折射率: 134.1712 cm^3
• 极化性: 48.49383 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