ethyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 719020
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1occ(n1)C(=O)OCC
• InChI: InChI=1S/C14H23N3O5S/c1-4-6-10-7-17(8-11(10)16-23(3,19)20)14-15-12(9-22-14)13(18)21-5-2/h9-11,16H,4-8H2,1-3H3/t10-,11-/m1/s1
• InChIKey: HBVZMLZHSLSUCE-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.434148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2871262
• LogD (pH = 7.4): 1.2867752
• Log P: 1.0871307
• 摩尔折射率: 84.2508 cm^3
• 极化性: 33.193443 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7