N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 226523
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C31H34N2O4/c1-19-15-26-29(30-28(19)24(18-36-30)21-9-4-3-5-10-21)20(2)23(31(35)37-26)16-27(34)32-17-22-11-8-14-33-13-7-6-12-25(22)33/h3-5,9-10,15,18,22,25H,6-8,11-14,16-17H2,1-2H3,(H,32,34)/t22-,25+/m0/s1
• InChIKey: TWXFFGDXECIEOL-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164282433
• PubChem CID: 71753688

理论计算性质

• Acid pKa: 14.728426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4050055
• LogD (pH = 7.4): 2.7245893
• Log P: 4.778232
• 摩尔折射率: 144.174 cm^3
• 极化性: 58.047577 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 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