2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 448158
• 分子式: C17H27FN2O2
• 平均质量: 310.4068832
• 单一同位素质量: 310.20565633
• SMILES: N1([C@@H](C[C@@H](C1)F)CNC(=O)CC1CCCC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H](C[C@H]1CNC(=O)CC1CCCC1)F
• InChI: InChI=1S/C17H27FN2O2/c1-2-3-8-17(22)20-12-14(18)10-15(20)11-19-16(21)9-13-6-4-5-7-13/h2-3,13-15H,4-12H2,1H3,(H,19,21)/b3-2+/t14-,15-/m0/s1
• InChIKey: PRALXKWCMSQPHE-TZARZLCXSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[(2S,4S)-4-fluoro-1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-({(2S,4S)-4-fluoro-1-[(3E)-pent-3-enoyl]pyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.519788
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7331715
• LogD (pH = 7.4): 1.7331718
• Log P: 1.7331718
• 摩尔折射率: 84.6117 cm^3
• 极化性: 32.472824 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.18
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6