N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 220684
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H36N2O4/c1-18(2)17-32-21-9-10-22-19(3)23(27(31)33-25(22)15-21)11-12-26(30)28-16-20-7-6-14-29-13-5-4-8-24(20)29/h9-10,15,20,24H,1,4-8,11-14,16-17H2,2-3H3,(H,28,30)/t20-,24+/m0/s1
• InChIKey: UIIWXOVXQAFVKG-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164276594
• PubChem CID: 42506706

理论计算性质

• Acid pKa: 15.472092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.346742
• LogD (pH = 7.4): 1.6663277
• Log P: 3.7199705
• 摩尔折射率: 129.6644 cm^3
• 极化性: 50.556774 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 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