(2S,4S)-N-ethyl-1-[(3-fluorophenyl)methyl]-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 740758
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1cncc1)Cc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)NC(=O)Cn1ccnc1
• InChI: InChI=1S/C19H24FN5O2/c1-2-22-19(27)17-9-16(23-18(26)12-24-7-6-21-13-24)11-25(17)10-14-4-3-5-15(20)8-14/h3-8,13,16-17H,2,9-12H2,1H3,(H,22,27)(H,23,26)/t16-,17-/m0/s1
• InChIKey: XMCJDVQYISBAQG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(3-fluorophenyl)methyl]-4-[2-(1H-imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(3-fluorophenyl)methyl]-4-[2-(imidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-fluorobenzyl)-4-[(1H-imidazol-1-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.278162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0185821
• LogD (pH = 7.4): 0.18562883
• Log P: 0.27067107
• 摩尔折射率: 99.4251 cm^3
• 极化性: 38.0637 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7