N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

• ChemBase编号: 203134
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCCc1c(=O)o2)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H34N2O6/c1-17-12-21(25-19-7-2-3-8-20(19)26(32)35-22(25)13-17)34-16-23(30)28-14-24(31)29-11-10-27(33)9-5-4-6-18(27)15-29/h12-13,18,33H,2-11,14-16H2,1H3,(H,28,30)/t18-,27-/m0/s1
• InChIKey: NAMYCQKRVPMNPE-MYUZEXMDSA-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-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamide

登记号

• PubChem SID: 164259044
• PubChem CID: 16400554

理论计算性质

• Acid pKa: 12.349773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8539008
• LogD (pH = 7.4): 1.8538965
• Log P: 1.8539008
• 摩尔折射率: 129.6973 cm^3
• 极化性: 50.3385 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