ethyl 2-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 557828
• 分子式: C14H21N3O5
• 平均质量: 311.33364
• 单一同位素质量: 311.14812079
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C14H21N3O5/c1-2-21-13(19)10-9-22-14(15-10)17-7-11(12(18)8-17)16-3-5-20-6-4-16/h9,11-12,18H,2-8H2,1H3/t11-,12-/m0/s1
• InChIKey: JJUMDPORCFHCAP-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[(3S*,4S*)-3-hydroxy-4-(4-morpholinyl)-1-pyrrolidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.164184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.02420259
• LogD (pH = 7.4): 0.50042725
• Log P: 0.31161755
• 摩尔折射率: 77.8285 cm^3
• 极化性: 29.976135 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.49
• LOG S: 0.51
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 5