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

• ChemBase编号: 221220
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28N2O4/c1-15-11-22(26)28-20-12-17(7-8-18(15)20)27-14-21(25)23-13-16-5-4-10-24-9-3-2-6-19(16)24/h7-8,11-12,16,19H,2-6,9-10,13-14H2,1H3,(H,23,25)/t16-,19+/m0/s1
• InChIKey: QTHSGOGNRLVJEF-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277130
• PubChem CID: 42507363

理论计算性质

• Acid pKa: 14.991663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1143298
• LogD (pH = 7.4): 0.20525433
• Log P: 2.2588966
• 摩尔折射率: 107.0798 cm^3
• 极化性: 41.595387 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