N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 226956
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C31H34N2O4/c1-19-23-15-25-26(21-9-4-3-5-10-21)18-36-29(25)20(2)30(23)37-31(35)24(19)16-28(34)32-17-22-11-8-14-33-13-7-6-12-27(22)33/h3-5,9-10,15,18,22,27H,6-8,11-14,16-17H2,1-2H3,(H,32,34)/t22-,27+/m0/s1
• InChIKey: WPEHEVJHESFRGZ-WXVAWEFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164282866
• PubChem CID: 71754100

理论计算性质

• Acid pKa: 14.809206
• 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: 58.04629 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