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

• ChemBase编号: 528308
• 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)Cc1c(F)cccc1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-22-19(27)17-8-14(10-25(17)11-15-9-21-12-23-15)24-18(26)7-13-5-3-4-6-16(13)20/h3-6,9,12,14,17H,2,7-8,10-11H2,1H3,(H,21,23)(H,22,27)(H,24,26)/t14-,17-/m0/s1
• InChIKey: BQLFHZOJRQIISA-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-fluorophenyl)acetyl]amino}-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.885687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4563979
• LogD (pH = 7.4): 0.2556764
• Log P: 0.28823188
• 摩尔折射率: 99.2292 cm^3
• 极化性: 38.06315 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.87
• LOG S: -2.49
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7