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

• ChemBase编号: 203564
• 分子式: C24H30N2O6
• 平均质量: 442.5048
• 单一同位素质量: 442.21038669
• SMILES: N1(C(=O)CNC(=O)COc2cc3oc(=O)cc(c3cc2)CC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H30N2O6/c1-2-16-11-23(29)32-20-12-18(6-7-19(16)20)31-15-21(27)25-13-22(28)26-10-9-24(30)8-4-3-5-17(24)14-26/h6-7,11-12,17,30H,2-5,8-10,13-15H2,1H3,(H,25,27)/t17-,24-/m0/s1
• InChIKey: FTHXNBPWNYRIIN-XDHUDOTRSA-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-[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164259474
• PubChem CID: 16400801

理论计算性质

• Acid pKa: 12.162736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9640861
• LogD (pH = 7.4): 0.96407956
• Log P: 0.9640862
• 摩尔折射率: 117.5002 cm^3
• 极化性: 45.626995 Å^3
• 极化表面积: 105.17 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