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)propanamide

• ChemBase编号: 202942
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C27H34N2O6/c1-16-12-21(24-19-7-5-8-20(19)26(32)35-22(24)13-16)34-17(2)25(31)28-14-23(30)29-11-10-27(33)9-4-3-6-18(27)15-29/h12-13,17-18,33H,3-11,14-15H2,1-2H3,(H,28,31)/t17?,18-,27-/m0/s1
• InChIKey: IBWBZJFXIOHSRC-JHPYAOMDSA-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164258852
• PubChem CID: 16400450

理论计算性质

• Acid pKa: 12.309868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9780964
• LogD (pH = 7.4): 1.9780917
• Log P: 1.9780964
• 摩尔折射率: 129.5902 cm^3
• 极化性: 50.33835 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