(3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 406769
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c([nH]nc1C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H22FN3O3/c1-11-15(12(2)22-21-11)7-8-18(24)23-9-16(17(10-23)19(25)26)13-3-5-14(20)6-4-13/h3-6,16-17H,7-10H2,1-2H3,(H,21,22)(H,25,26)/t16-,17+/m0/s1
• InChIKey: OWLKJNBFBNHODO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0321293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16469432
• LogD (pH = 7.4): -1.4475287
• Log P: 1.3159807
• 摩尔折射率: 95.4207 cm^3
• 极化性: 35.70675 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5