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

• ChemBase编号: 202904
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H30N2O6/c28-22(26-13-23(29)27-11-10-25(31)9-2-1-4-16(25)14-27)15-32-17-7-8-19-18-5-3-6-20(18)24(30)33-21(19)12-17/h7-8,12,16,31H,1-6,9-11,13-15H2,(H,26,28)/t16-,25-/m0/s1
• InChIKey: RPCOITVKNIIBGJ-LMKMVOKYSA-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-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamide
• IUPAC传统名: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamide

登记号

• PubChem SID: 164258814
• PubChem CID: 16400427

理论计算性质

• Acid pKa: 12.106046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8959107
• LogD (pH = 7.4): 0.89590317
• Log P: 0.8959108
• 摩尔折射率: 120.0551 cm^3
• 极化性: 46.742558 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