(2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 854948
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H17FN2O4/c16-10-3-1-9(2-4-10)13(19)5-6-14(20)18-8-11(17)7-12(18)15(21)22/h1-4,11-12H,5-8,17H2,(H,21,22)/t11-,12-/m0/s1
• InChIKey: VSJZJYRFFLGGRW-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-L-proline

理论计算性质

JChem

• Acid pKa: 3.0997221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2840066
• LogD (pH = 7.4): -2.289285
• Log P: -2.2832146
• 摩尔折射率: 75.5324 cm^3
• 极化性: 29.26035 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.8
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 5