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

• ChemBase编号: 202431
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H33NO5/c1-3-4-7-18-14-23(28)31-24-17(2)21(10-9-20(18)24)30-16-22(27)26-13-12-25(29)11-6-5-8-19(25)15-26/h9-10,14,19,29H,3-8,11-13,15-16H2,1-2H3/t19-,25-/m0/s1
• InChIKey: FZDXWPBMMTUCCU-DFBJGRDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258341
• PubChem CID: 11875627

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4719281
• LogD (pH = 7.4): 3.4719281
• Log P: 3.4719281
• 摩尔折射率: 118.9399 cm^3
• 极化性: 46.14243 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds