(2S,4R)-4-amino-N-ethyl-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide

• ChemBase编号: 572121
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCNC(=O)c1ccc(cc1)F)N
• InChI: InChI=1S/C17H23FN4O3/c1-2-20-17(25)14-9-13(19)10-22(14)15(23)7-8-21-16(24)11-3-5-12(18)6-4-11/h3-6,13-14H,2,7-10,19H2,1H3,(H,20,25)(H,21,24)/t13-,14+/m1/s1
• InChIKey: PCOIXWTZGGJAAW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{3-[(4-fluorophenyl)formamido]propanoyl}pyrrolidine-2-carboxamide
• 别名: N-(4-fluorobenzoyl)-beta-alanyl-(4R)-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.604871
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7793438
• LogD (pH = 7.4): -2.5775537
• Log P: -0.83963126
• 摩尔折射率: 90.4629 cm^3
• 极化性: 34.542427 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6