2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

• ChemBase编号: 188545
• 分子式: C18H22BrNO6
• 平均质量: 428.27438
• 单一同位素质量: 427.06304943
• SMILES: N1([C@H](C(=O)OCC(=O)c2ccc(cc2)Br)C[C@H](C1)O)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1C[C@@H](C[C@H]1C(=O)OCC(=O)c1ccc(cc1)Br)O)C
• InChI: InChI=1S/C18H22BrNO6/c1-11(2)9-26-18(24)20-8-14(21)7-15(20)17(23)25-10-16(22)12-3-5-13(19)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: MXSLYWKFWKQMGA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 2-[2-(4-bromophenyl)-2-oxoethyl] 1-(2-methylpropyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164244455
• PubChem CID: 16397127

理论计算性质

• 摩尔折射率: 96.6095 cm^3
• 极化性: 38.011288 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.6483755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3755665
• LogD (pH = 7.4): 2.3755662
• Log P: 2.3755667

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds