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

• ChemBase编号: 748028
• 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)CCCn1ncnc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C17H19FN4O3/c18-13-5-3-12(4-6-13)14-8-21(9-15(14)17(24)25)16(23)2-1-7-22-11-19-10-20-22/h3-6,10-11,14-15H,1-2,7-9H2,(H,24,25)/t14-,15+/m0/s1
• InChIKey: CJIFXNSGMVDWFP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.069645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66786844
• LogD (pH = 7.4): -2.339167
• Log P: 0.6760958
• 摩尔折射率: 99.7 cm^3
• 极化性: 33.196777 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.34
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6