9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,4-dimethoxyphenyl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase编号: 221657
• 分子式: C29H34N2O5
• 平均质量: 490.59066
• 单一同位素质量: 490.2467722
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-26-10-8-19(14-27(26)34-2)23-17-35-29-21(28(23)32)9-11-25-22(29)16-30(18-36-25)15-20-6-5-13-31-12-4-3-7-24(20)31/h8-11,14,17,20,24H,3-7,12-13,15-16,18H2,1-2H3/t20-,24+/m0/s1
• InChIKey: LCHPQVANSHXVPE-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,4-dimethoxyphenyl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one
• IUPAC传统名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(3,4-dimethoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-4-one

登记号

• PubChem SID: 164277567
• PubChem CID: 29147919

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9497414
• LogD (pH = 7.4): 2.516384
• Log P: 4.1836243
• 摩尔折射率: 138.4955 cm^3
• 极化性: 53.940033 Å^3
• 极化表面积: 60.47 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