N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 227477
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H32N2O4/c1-16-12-21(24-18-7-4-8-19(18)25(29)31-22(24)13-16)30-15-23(28)26-14-17-6-5-11-27-10-3-2-9-20(17)27/h12-13,17,20H,2-11,14-15H2,1H3,(H,26,28)/t17-,20+/m0/s1
• InChIKey: GZKZUSFMHOOODR-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164283387
• PubChem CID: 71754608

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.0733185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2245152
• LogD (pH = 7.4): 1.0950689
• Log P: 3.1487112
• 摩尔折射率: 119.2769 cm^3
• 极化性: 46.314095 Å^3
• 极化表面积: 67.87 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds