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

• ChemBase编号: 220775
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N2O4/c1-15-16(2)23(27)29-21-12-18(8-9-19(15)21)28-14-22(26)24-13-17-6-5-11-25-10-4-3-7-20(17)25/h8-9,12,17,20H,3-7,10-11,13-14H2,1-2H3,(H,24,26)/t17-,20+/m0/s1
• InChIKey: HCVVNZPIPGXUFG-FXAWDEMLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276685
• PubChem CID: 42506826

理论计算性质

• Acid pKa: 14.919912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7187793
• LogD (pH = 7.4): 0.6008048
• Log P: 2.654447
• 摩尔折射率: 111.4369 cm^3
• 极化性: 43.43469 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