N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 220943
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29ClN2O4/c1-14-16-10-18(24)21(29-2)12-20(16)30-23(28)17(14)11-22(27)25-13-15-6-5-9-26-8-4-3-7-19(15)26/h10,12,15,19H,3-9,11,13H2,1-2H3,(H,25,27)/t15-,19+/m0/s1
• InChIKey: PMNRCGAXPRATRG-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164276853
• PubChem CID: 42507046

理论计算性质

• Acid pKa: 14.482098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46839124
• LogD (pH = 7.4): 0.8511928
• Log P: 2.9048352
• 摩尔折射率: 116.4235 cm^3
• 极化性: 45.338326 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