N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 227006
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-16-19-9-11-22(30-3)17(2)24(19)31-25(29)20(16)10-12-23(28)26-15-18-7-6-14-27-13-5-4-8-21(18)27/h9,11,18,21H,4-8,10,12-15H2,1-3H3,(H,26,28)/t18-,21+/m0/s1
• InChIKey: BNENPFSHOGSPLL-GHTZIAJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282916
• PubChem CID: 71754148

理论计算性质

• Acid pKa: 15.549014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.114447705
• LogD (pH = 7.4): 1.205138
• Log P: 3.2587807
• 摩尔折射率: 121.2609 cm^3
• 极化性: 47.0412 Å^3
• 极化表面积: 67.87 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