(3S,4R)-4-(4-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 667877
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1nc([nH]n1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H19FN4O3/c1-10-19-15(21-20-10)6-7-16(23)22-8-13(14(9-22)17(24)25)11-2-4-12(18)5-3-11/h2-5,13-14H,6-9H2,1H3,(H,24,25)(H,19,20,21)/t13-,14+/m0/s1
• InChIKey: IONRJOFUESWGEE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8744774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38046727
• LogD (pH = 7.4): -1.988383
• Log P: 1.0512582
• 摩尔折射率: 88.9034 cm^3
• 极化性: 33.121872 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5