(3S,4R)-4-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 744503
• 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)CCn1nc(cc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)CCn1ccc(n1)C
• InChI: InChI=1S/C17H20FN3O2/c1-12-5-6-21(19-12)8-7-20-10-15(16(11-20)17(22)23)13-3-2-4-14(18)9-13/h2-6,9,15-16H,7-8,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: YCRDMJJXHSJEMR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3-methylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75351876
• LogD (pH = 7.4): -0.7688834
• Log P: -0.752418
• 摩尔折射率: 95.9819 cm^3
• 极化性: 32.300766 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: 2.33
• LOG S: -5.57
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5