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

• ChemBase编号: 464801
• 分子式: C18H14F3NO3
• 平均质量: 349.3038696
• 单一同位素质量: 349.09257797
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F3NO3/c19-12-3-1-2-10(6-12)13-8-22(9-14(13)18(24)25)17(23)11-4-5-15(20)16(21)7-11/h1-7,13-14H,8-9H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: DOMHTGOMCMTCFD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7655165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2470579
• LogD (pH = 7.4): -0.29531205
• Log P: 2.9825702
• 摩尔折射率: 83.7725 cm^3
• 极化性: 30.970327 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: 2.36
• LOG S: -3.76
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3