(3S,4R)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 712408
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1nn(cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-21-7-6-14(19-21)9-20-10-15(16(11-20)17(22)23)12-4-3-5-13(18)8-12/h3-8,15-16H,2,9-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: ASKSAFXLFHTFOT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1521902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5113179
• LogD (pH = 7.4): -0.60189784
• Log P: -0.5131513
• 摩尔折射率: 96.1404 cm^3
• 极化性: 32.375225 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5