5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 838658
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: c1(noc(c1)CC)C(=O)N[C@@H]1[C@H](CN(C1)CCS(=O)(=O)C)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1noc(c1)CC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H27N3O4S/c1-4-6-12-10-19(7-8-24(3,21)22)11-15(12)17-16(20)14-9-13(5-2)23-18-14/h9,12,15H,4-8,10-11H2,1-3H3,(H,17,20)/t12-,15-/m0/s1
• InChIKey: NZBMWLYZWNHZLL-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.515223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45952466
• LogD (pH = 7.4): 0.4889151
• Log P: 0.53504145
• 摩尔折射率: 93.0483 cm^3
• 极化性: 36.22204 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.12
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8