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

• ChemBase编号: 618012
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)ncoc1CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ncoc1CC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H27N3O4S/c1-4-6-12-9-19(7-8-24(3,21)22)10-13(12)18-16(20)15-14(5-2)23-11-17-15/h11-13H,4-10H2,1-3H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: RQHBANXZIDJBCD-STQMWFEESA-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]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.311489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8586005
• LogD (pH = 7.4): 0.068851136
• Log P: 0.11238741
• 摩尔折射率: 92.3157 cm^3
• 极化性: 36.219147 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: 0.41
• LOG S: -2.16
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8