methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47470
• 分子式: C21H25BrClNO3
• 平均质量: 454.7851
• 单一同位素质量: 453.07063335
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(c1ccccc1)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C21H24BrNO3.ClH/c1-21(2,14-7-5-4-6-8-14)15-9-10-19(17(22)11-15)26-16-12-18(23-13-16)20(24)25-3;/h4-11,16,18,23H,12-13H2,1-3H3;1H/t16-,18-;/m0./s1
• InChIKey: UKYILRPTUACRGB-AKXYIILFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-[2-bromo-4-(1-methyl-1-phenylethy l)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13561328
• PubChem SID: 162052233
• PubChem CID: 56831360

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6381679
• LogD (pH = 7.4): 4.63064
• Log P: 4.6828194
• 摩尔折射率: 115.2893 cm^3
• 极化性: 41.367783 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false