N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 226643
• 分子式: C32H38N2O5
• 平均质量: 530.65452
• 单一同位素质量: 530.27807233
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C32H38N2O5/c1-32(2)14-13-23-26(39-32)18-27(30-24(17-29(36)38-31(23)30)21-9-4-3-5-10-21)37-20-28(35)33-19-22-11-8-16-34-15-7-6-12-25(22)34/h3-5,9-10,17-18,22,25H,6-8,11-16,19-20H2,1-2H3,(H,33,35)/t22-,25+/m0/s1
• InChIKey: SYMGSGWGEWOZFB-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164282553
• PubChem CID: 71753801

理论计算性质

• Acid pKa: 14.964427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0434117
• LogD (pH = 7.4): 2.3629959
• Log P: 4.416638
• 摩尔折射率: 159.7813 cm^3
• 极化性: 58.41463 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds