(2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 845302
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: N1(C(=O)C(=O)Nc2c(F)cccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C16H21FN4O3/c1-9(2)19-14(22)13-7-10(18)8-21(13)16(24)15(23)20-12-6-4-3-5-11(12)17/h3-6,9-10,13H,7-8,18H2,1-2H3,(H,19,22)(H,20,23)/t10-,13-/m0/s1
• InChIKey: YAGOVPAORIAYMO-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[(2-fluorophenyl)carbamoyl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[[(2-fluorophenyl)amino](oxo)acetyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.078137
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.877661
• LogD (pH = 7.4): -1.4703013
• Log P: -0.28160605
• 摩尔折射率: 86.7805 cm^3
• 极化性: 32.911736 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.15
• LOG S: -1.98
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4