N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 220762
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)Cl
• Canonical SMILES: O=C(COc1cc2oc(=O)cc(c2cc1Cl)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27ClN2O4/c1-14-9-22(27)29-19-11-20(17(23)10-16(14)19)28-13-21(26)24-12-15-5-4-8-25-7-3-2-6-18(15)25/h9-11,15,18H,2-8,12-13H2,1H3,(H,24,26)/t15-,18+/m0/s1
• InChIKey: KBNRRYTZJGLIKS-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164276672
• PubChem CID: 42506807

理论计算性质

• Acid pKa: 14.340711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5102851
• LogD (pH = 7.4): 0.80929923
• Log P: 2.8629413
• 摩尔折射率: 111.8846 cm^3
• 极化性: 43.502514 Å^3
• 极化表面积: 67.87 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