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

• ChemBase编号: 597594
• 分子式: C15H15F2NO3
• 平均质量: 295.2813064
• 单一同位素质量: 295.10199979
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H15F2NO3/c16-12-4-3-9(5-13(12)17)14(19)18-6-10(8-1-2-8)11(7-18)15(20)21/h3-5,8,10-11H,1-2,6-7H2,(H,20,21)/t10-,11+/m0/s1
• InChIKey: HFLNTCCOEBEOOA-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8019192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27357748
• LogD (pH = 7.4): -1.2875772
• Log P: 1.9739262
• 摩尔折射率: 70.8085 cm^3
• 极化性: 26.483793 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: -2.45
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3