4-fluoro-N-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 686477
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c16-12-5-3-11(4-6-12)15(21)17-8-7-14(20)18-9-1-2-13(18)10-19/h3-6,13,19H,1-2,7-10H2,(H,17,21)/t13-/m0/s1
• InChIKey: DNHVUCLRMSKYIN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-fluoro-N-{3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.595203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3211319
• LogD (pH = 7.4): 0.32113218
• Log P: 0.3211322
• 摩尔折射率: 76.1526 cm^3
• 极化性: 28.739077 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.27
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5