methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47579
• 分子式: C20H22ClNO5
• 平均质量: 391.84538
• 单一同位素质量: 391.11865049
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C20H21NO5.ClH/c1-24-20(23)18-11-17(12-21-18)26-16-9-7-15(8-10-16)19(22)25-13-14-5-3-2-4-6-14;/h2-10,17-18,21H,11-13H2,1H3;1H/t17-,18-;/m0./s1
• InChIKey: WDFWYIBICOSPBR-APTPAJQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-{4-[(benzyloxy)carbonyl]phenoxy}-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13561436
• PubChem SID: 162052342
• PubChem CID: 56831505

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9210061
• LogD (pH = 7.4): 2.9112892
• Log P: 2.9631567
• 摩尔折射率: 95.0491 cm^3
• 极化性: 37.63341 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 8
• 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