N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 588150
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2nocc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1nocc1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O4S/c1-10(2)11-8-17(5-7-22(3,19)20)9-13(11)15-14(18)12-4-6-21-16-12/h4,6,10-11,13H,5,7-9H2,1-3H3,(H,15,18)/t11-,13+/m1/s1
• InChIKey: QPSDVAIHCVWLOR-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.418726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4526331
• LogD (pH = 7.4): -0.40507132
• Log P: -0.34459186
• 摩尔折射率: 83.3222 cm^3
• 极化性: 32.639015 Å^3
• 极化表面积: 92.51 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: 1
• Log P: -0.81
• LOG S: -2.22
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6