(3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione

• ChemBase编号: 162959
• 分子式: C20H25BrClNO4
• 平均质量: 458.7738
• 单一同位素质量: 457.06554797
• SMILES: c1(ccc(cc1)OCCCCCC[C@]1(C(=O)N2[C@H](C(=O)O1)CCC2)CBr)Cl
• Canonical SMILES: BrC[C@@]1(CCCCCCOc2ccc(cc2)Cl)OC(=O)[C@H]2N(C1=O)CCC2
• InChI: InChI=1S/C20H25BrClNO4/c21-14-20(19(25)23-12-5-6-17(23)18(24)27-20)11-3-1-2-4-13-26-16-9-7-15(22)8-10-16/h7-10,17H,1-6,11-14H2/t17-,20+/m0/s1
• InChIKey: IHEVAFQIMLAROP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-hexahydro-1H-pyrrolo[2,1-c]morpholine-1,4-dione
• IUPAC传统名: (3S,8aS)-3-(bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]-tetrahydropyrrolo[2,1-c]morpholine-1,4-dione
• 别名: (3S,8aS)-3-(Bromomethyl)-3-[6-(4-chlorophenoxy)hexyl]tetrahydro-1H-pyrrolo[2,1-c][1,4]oxazine-1,4(3H)-dione; 3-Bromomethyl-3-[6-(4-chlorophenoxyl)-hexyl]-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

登记号

• CAS号: 467235-26-3
• PubChem SID: 162257094
• PubChem CID: 29974992

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.657046
• LogD (pH = 7.4): 4.657046
• Log P: 4.657046
• 摩尔折射率: 106.547 cm^3
• 极化性: 41.96094 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid
• 熔点: 83-84°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B685325

.