(3S,4R)-4-(3-fluorophenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 480185
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cnccc1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H17FN2O3/c19-14-5-1-4-13(8-14)15-10-21(11-16(15)18(23)24)17(22)7-12-3-2-6-20-9-12/h1-6,8-9,15-16H,7,10-11H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: GSFMFPZJFOLTAJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(pyridin-3-ylacetyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9267993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01308224
• LogD (pH = 7.4): -1.6097385
• Log P: 0.57376814
• 摩尔折射率: 85.2342 cm^3
• 极化性: 32.611706 Å^3
• 极化表面积: 70.5 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: 1
• Log P: 1.49
• LOG S: -1.57
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4