(3S,4R)-1-(2,6-difluorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 784684
• 分子式: C18H14F3NO3
• 平均质量: 349.3038696
• 单一同位素质量: 349.09257797
• SMILES: N1(C(=O)c2c(F)cccc2F)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C18H14F3NO3/c19-11-6-4-10(5-7-11)12-8-22(9-13(12)18(24)25)17(23)16-14(20)2-1-3-15(16)21/h1-7,12-13H,8-9H2,(H,24,25)/t12-,13+/m0/s1
• InChIKey: UVGVBEGXIPBTGG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-difluorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,6-difluorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,6-difluorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7959614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2764736
• LogD (pH = 7.4): -0.28166243
• Log P: 2.9825702
• 摩尔折射率: 83.7725 cm^3
• 极化性: 30.975786 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.84
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3