(3S,4R)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 449533
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H18FN3O3/c19-12-3-1-2-11(6-12)13-8-22(9-14(13)18(24)25)17(23)16-7-15(20-21-16)10-4-5-10/h1-3,6-7,10,13-14H,4-5,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: WIFUQQJTTZVMHF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7967975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.120270066
• LogD (pH = 7.4): -1.4367193
• Log P: 1.737799
• 摩尔折射率: 88.8953 cm^3
• 极化性: 33.04481 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4