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

• ChemBase编号: 640381
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cn(nc1)CCC(=O)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O4/c19-14-3-1-13(2-4-14)15-10-21(11-16(15)18(25)26)8-12-7-20-22(9-12)6-5-17(23)24/h1-4,7,9,15-16H,5-6,8,10-11H2,(H,23,24)(H,25,26)/t15-,16+/m0/s1
• InChIKey: BPUNHRFKSKYQET-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.034193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9450142
• LogD (pH = 7.4): -4.515344
• Log P: -1.5283935
• 摩尔折射率: 102.698 cm^3
• 极化性: 34.894733 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -4.65
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7