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

• ChemBase编号: 379100
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: c1(cc(no1)O)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)c1onc(c1)O)CCS(=O)(=O)C
• InChI: InChI=1S/C14H23N3O5S/c1-3-4-10-8-17(5-6-23(2,20)21)9-11(10)15-14(19)12-7-13(18)16-22-12/h7,10-11H,3-6,8-9H2,1-2H3,(H,15,19)(H,16,18)/t10-,11-/m0/s1
• InChIKey: WZZPFBDUVVRTMY-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.3663297
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3572332
• LogD (pH = 7.4): -1.930107
• Log P: -1.2955387
• 摩尔折射率: 85.9185 cm^3
• 极化性: 33.299076 Å^3
• 极化表面积: 112.74 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: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.76
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 7