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

• ChemBase编号: 221900
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: c12c(c(=O)c(c(o2)C)c2ccccc2)ccc2c1CN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CO2
• Canonical SMILES: Cc1oc2c3CN(COc3ccc2c(=O)c1c1ccccc1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O3/c1-19-26(20-8-3-2-4-9-20)27(31)22-12-13-25-23(28(22)33-19)17-29(18-32-25)16-21-10-7-15-30-14-6-5-11-24(21)30/h2-4,8-9,12-13,21,24H,5-7,10-11,14-18H2,1H3/t21-,24+/m0/s1
• InChIKey: VJJJBNQJHYLWDK-XUZZJYLKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277810
• PubChem CID: 29148541

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4675338
• LogD (pH = 7.4): 3.034217
• Log P: 4.7010393
• 摩尔折射率: 131.3882 cm^3
• 极化性: 50.75714 Å^3
• 极化表面积: 42.01 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