methyl (2S,4S)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylate dihydrochloride

• ChemBase编号: 21351
• 分子式: C11H16Cl2N2O3
• 平均质量: 295.16234
• 单一同位素质量: 294.05379774
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cnccc2)C1.Cl.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H14N2O3.2ClH/c1-15-11(14)10-5-9(7-13-10)16-8-3-2-4-12-6-8;;/h2-4,6,9-10,13H,5,7H2,1H3;2*1H/t9-,10-;;/m0../s1
• InChIKey: CRPUYIKAXAULAV-BZDVOYDHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylate dihydrochloride
• IUPAC传统名: methyl (2S,4S)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylate dihydrochloride
• 别名: Methyl (2S,4S)-4-(3-pyridinyloxy)-2-pyrrolidinecarboxylate dihydrochloride

登记号

• MDL号: MFCD11100515
• PubChem SID: 160984658
• PubChem CID: 46735771

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0725466
• LogD (pH = 7.4): -0.033910573
• Log P: 0.017534226
• 摩尔折射率: 56.2543 cm^3
• 极化性: 22.745735 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4
• 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