N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 220596
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32N2O5/c1-15-17-9-10-20(29-2)23(30-3)22(17)31-24(28)18(15)13-21(27)25-14-16-7-6-12-26-11-5-4-8-19(16)26/h9-10,16,19H,4-8,11-14H2,1-3H3,(H,25,27)/t16-,19+/m0/s1
• InChIKey: BVARYDKLWCRADI-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164276506
• PubChem CID: 42506595

理论计算性质

• Acid pKa: 14.734974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2301072
• LogD (pH = 7.4): 0.08947672
• Log P: 2.1431193
• 摩尔折射率: 118.0819 cm^3
• 极化性: 45.96617 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 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