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

• ChemBase编号: 221017
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32N2O4/c1-2-6-17-13-24(28)30-22-14-19(9-10-20(17)22)29-16-23(27)25-15-18-7-5-12-26-11-4-3-8-21(18)26/h9-10,13-14,18,21H,2-8,11-12,15-16H2,1H3,(H,25,27)/t18-,21+/m0/s1
• InChIKey: RDDWUKSCTJQPRL-GHTZIAJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276927
• PubChem CID: 42507137

理论计算性质

• Acid pKa: 14.920581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2251925
• LogD (pH = 7.4): 1.0943917
• Log P: 3.1480339
• 摩尔折射率: 116.2818 cm^3
• 极化性: 45.274906 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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