(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21254
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cnccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O5/c1-15(2,3)22-14(20)17-9-11(7-12(17)13(18)19)21-10-5-4-6-16-8-10/h4-6,8,11-12H,7,9H2,1-3H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: UMPBUKZSGXBWQY-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(3-pyridinyloxy) -2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687140
• PubChem SID: 160984561
• PubChem CID: 24902608

理论计算性质

• Acid pKa: 3.4596324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5880123
• LogD (pH = 7.4): -2.0955715
• Log P: 0.12672502
• 摩尔折射率: 76.4803 cm^3
• 极化性: 30.304083 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5
• 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