9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-methoxyphenyl)-2-methyl-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase编号: 221777
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O4/c1-19-27(21-9-3-4-11-25(21)33-2)28(32)22-12-13-26-23(29(22)35-19)17-30(18-34-26)16-20-8-7-15-31-14-6-5-10-24(20)31/h3-4,9,11-13,20,24H,5-8,10,14-18H2,1-2H3/t20-,24+/m0/s1
• InChIKey: QSUZPFPANNDICT-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2-methoxyphenyl)-2-methyl-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-(2-methoxyphenyl)-2-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-4-one

登记号

• PubChem SID: 164277687
• PubChem CID: 29148232

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3098749
• LogD (pH = 7.4): 2.8765628
• Log P: 4.5433683
• 摩尔折射率: 137.8514 cm^3
• 极化性: 53.26681 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 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