2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 665014
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)c2n(ccn2)C)[C@@H](C[C@@H](C1)F)CNC(=O)COCc1ccccc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1nccn1C)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C19H23FN4O3/c1-23-8-7-21-18(23)19(26)24-11-15(20)9-16(24)10-22-17(25)13-27-12-14-5-3-2-4-6-14/h2-8,15-16H,9-13H2,1H3,(H,22,25)/t15-,16-/m0/s1
• InChIKey: ZHMYOEVNFVOTNK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(benzyloxy)-N-{[(2S,4S)-4-fluoro-1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(benzyloxy)-N-({(2S,4S)-4-fluoro-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]pyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.550342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5335409
• LogD (pH = 7.4): 0.53514177
• Log P: 0.5351622
• 摩尔折射率: 97.5551 cm^3
• 极化性: 37.01675 Å^3

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.38