3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide

• ChemBase编号: 606042
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)NC(=O)CCc1cc(no1)O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCc1onc(c1)O)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O5S/c1-3-4-10-8-17(23(2,20)21)9-12(10)15-13(18)6-5-11-7-14(19)16-22-11/h7,10,12H,3-6,8-9H2,1-2H3,(H,15,18)(H,16,19)/t10-,12-/m0/s1
• InChIKey: BYSUHDURBQXYIS-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 5.9695077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17620537
• LogD (pH = 7.4): -1.3867271
• Log P: -0.05093208
• 摩尔折射率: 84.5297 cm^3
• 极化性: 33.126198 Å^3
• 极化表面积: 112.74 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: 2
• Log P: 0.33
• LOG S: -3.31
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 6