(3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 793816
• 分子式: C15H17FN2O4
• 平均质量: 308.3048832
• 单一同位素质量: 308.11723525
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CNC(=O)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C15H17FN2O4/c1-9(19)17-6-14(20)18-7-12(13(8-18)15(21)22)10-3-2-4-11(16)5-10/h2-5,12-13H,6-8H2,1H3,(H,17,19)(H,21,22)/t12-,13+/m0/s1
• InChIKey: HPDWQIQRZPZIBN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-acetamidoacetyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-acetylglycyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.150714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6277281
• LogD (pH = 7.4): -3.3286746
• Log P: -0.26229125
• 摩尔折射率: 75.4727 cm^3
• 极化性: 28.914188 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.53
• LOG S: -1.9
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4