ethyl 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 425648
• 分子式: C15H26N4O5S
• 平均质量: 374.45574
• 单一同位素质量: 374.16239095
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(co2)C(=O)OCC)C1)C(C)C)N(C)C
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H26N4O5S/c1-6-23-14(20)13-9-24-15(16-13)19-7-11(10(2)3)12(8-19)17-25(21,22)18(4)5/h9-12,17H,6-8H2,1-5H3/t11-,12+/m0/s1
• InChIKey: UISIHBKPDWGFTQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-((3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-4-isopropyl-1-pyrrolidinyl)-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.571316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.120874
• LogD (pH = 7.4): 1.1206195
• Log P: 0.9208788
• 摩尔折射率: 92.7665 cm^3
• 极化性: 36.545345 Å^3
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6