(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 187022
• 分子式: C21H24ClFN2O3
• 平均质量: 406.8782632
• 单一同位素质量: 406.14594854
• SMILES: c1(c(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(on1)C)c1c(F)cccc1Cl
• Canonical SMILES: O=C(c1c(C)onc1c1c(F)cccc1Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H24ClFN2O3/c1-13-18(20(24-28-13)19-15(22)7-4-8-16(19)23)21(26)27-12-14-6-5-11-25-10-3-2-9-17(14)25/h4,7-8,14,17H,2-3,5-6,9-12H2,1H3/t14-,17+/m0/s1
• InChIKey: QYZGQMBWXMTJIG-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

登记号

• PubChem SID: 164242932
• PubChem CID: 6351440

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4485909
• LogD (pH = 7.4): 2.9025507
• Log P: 4.7597485
• 摩尔折射率: 106.4429 cm^3
• 极化性: 41.677433 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds