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

• ChemBase编号: 819709
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)Cl)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H17ClFN3O3/c18-12-7-20-22(8-12)6-5-16(23)21-9-14(15(10-21)17(24)25)11-1-3-13(19)4-2-11/h1-4,7-8,14-15H,5-6,9-10H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: NQGFZPFSUOWVNU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.889913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17013334
• LogD (pH = 7.4): -1.4327706
• Log P: 1.7864842
• 摩尔折射率: 100.5757 cm^3
• 极化性: 34.171192 Å^3
• 极化表面积: 75.43 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: 2.48
• LOG S: -3.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5