N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 203433
• 分子式: C25H32N2O6
• 平均质量: 456.53138
• 单一同位素质量: 456.22603675
• SMILES: N1(C(=O)CNC(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H32N2O6/c1-2-5-17-12-24(30)33-21-13-19(7-8-20(17)21)32-16-22(28)26-14-23(29)27-11-10-25(31)9-4-3-6-18(25)15-27/h7-8,12-13,18,31H,2-6,9-11,14-16H2,1H3,(H,26,28)/t18-,25-/m0/s1
• InChIKey: XROQVGLKUMWXNI-BVZFJXPGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164259343
• PubChem CID: 16400739

理论计算性质

• Acid pKa: 12.162667
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4086548
• LogD (pH = 7.4): 1.4086483
• Log P: 1.4086548
• 摩尔折射率: 122.1012 cm^3
• 极化性: 47.461143 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 7
• 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