4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 491674
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)24-15-10-20(9-14(15)21)16(22)7-8-19-17(23)12-3-5-13(18)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: RAYSMKQFOXWSAG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-fluoro-N-{3-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.728621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52998406
• LogD (pH = 7.4): 0.5299841
• Log P: 0.52998435
• 摩尔折射率: 86.5237 cm^3
• 极化性: 33.13203 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6