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

• ChemBase编号: 226670
• 分子式: C29H34N2O6
• 平均质量: 506.59006
• 单一同位素质量: 506.24168682
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O6/c1-34-25-11-9-19(15-27(25)35-2)23-14-20-8-10-22(16-26(20)37-29(23)33)36-18-28(32)30-17-21-6-5-13-31-12-4-3-7-24(21)31/h8-11,14-16,21,24H,3-7,12-13,17-18H2,1-2H3,(H,30,32)/t21-,24+/m0/s1
• InChIKey: TUDBWEVHOGMPQP-XUZZJYLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282580
• PubChem CID: 71753828

理论计算性质

• Acid pKa: 14.877879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.060979173
• LogD (pH = 7.4): 1.258605
• Log P: 3.3122473
• 摩尔折射率: 140.1763 cm^3
• 极化性: 54.451912 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8
• 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