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

• ChemBase编号: 227054
• 分子式: C30H36N2O4
• 平均质量: 488.61784
• 单一同位素质量: 488.26750764
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H36N2O4/c1-20-24-13-14-27(21(2)29(24)36-30(34)25(20)17-22-9-4-3-5-10-22)35-19-28(33)31-18-23-11-8-16-32-15-7-6-12-26(23)32/h3-5,9-10,13-14,23,26H,6-8,11-12,15-19H2,1-2H3,(H,31,33)/t23-,26+/m0/s1
• InChIKey: UDKCRUIENDYBPS-JYFHCDHNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282964
• PubChem CID: 71754193

理论计算性质

• Acid pKa: 14.995256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3730147
• LogD (pH = 7.4): 2.6925988
• Log P: 4.746241
• 摩尔折射率: 141.1741 cm^3
• 极化性: 54.793625 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 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