2-({3-[(2,2-difluoroacetamido)methyl]pyrrolidin-1-yl}methyl)benzoic acid

• ChemBase编号: 738257
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CNC(=O)C(F)F)CC1
• Canonical SMILES: O=C(C(F)F)NCC1CCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H18F2N2O3/c16-13(17)14(20)18-7-10-5-6-19(8-10)9-11-3-1-2-4-12(11)15(21)22/h1-4,10,13H,5-9H2,(H,18,20)(H,21,22)
• InChIKey: ABNYFQDYMWRLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2,2-difluoroacetamido)methyl]pyrrolidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-[(2,2-difluoroacetamido)methyl]pyrrolidin-1-yl}methyl)benzoic acid
• 别名: 2-[(3-{[(difluoroacetyl)amino]methyl}pyrrolidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.206282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6572475
• LogD (pH = 7.4): -1.6668271
• Log P: -1.6563164
• 摩尔折射率: 76.9395 cm^3
• 极化性: 28.945482 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.14
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5