N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 202284
• 分子式: C26H32N2O6
• 平均质量: 468.54208
• 单一同位素质量: 468.22603675
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H32N2O6/c1-16-11-20(24-18-6-4-7-19(18)25(31)34-21(24)12-16)33-15-22(29)27-13-23(30)28-10-9-26(32)8-3-2-5-17(26)14-28/h11-12,17,32H,2-10,13-15H2,1H3,(H,27,29)/t17-,26-/m0/s1
• InChIKey: GWHVGLSDQZQRLF-QLXKLKPCSA-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-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164258194
• PubChem CID: 16400068

理论计算性质

• Acid pKa: 12.310194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4093322
• LogD (pH = 7.4): 1.4093274
• Log P: 1.4093322
• 摩尔折射率: 125.0963 cm^3
• 极化性: 48.503876 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 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