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

• ChemBase编号: 226829
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C24H32N2O4/c1-16-12-24(28)30-22-14-21(29-2)17(13-19(16)22)8-9-23(27)25-15-18-6-5-11-26-10-4-3-7-20(18)26/h12-14,18,20H,3-11,15H2,1-2H3,(H,25,27)/t18-,20+/m0/s1
• InChIKey: HCJKJACDWSCUHZ-AZUAARDMSA-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-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164282739
• PubChem CID: 71753979

理论计算性质

• Acid pKa: 15.542691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50999707
• LogD (pH = 7.4): 0.8095875
• Log P: 2.8632302
• 摩尔折射率: 116.9038 cm^3
• 极化性: 45.273056 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