(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 5442
• 分子式: C11H9F2NO3
• 平均质量: 241.1908664
• 单一同位素质量: 241.05504959
• SMILES: Fc1ccc(F)c(c1)NC(=O)[C@H]1[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
• InChIKey: QTWGHTBKFVANGX-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• 别名: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

登记号

• PubChem SID: 99444279; 160968870
• PubChem CID: 7100107

理论计算性质

JChem

• Acid pKa: 3.5241241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46956968
• LogD (pH = 7.4): -1.8691643
• Log P: 1.4989008
• 摩尔折射率: 54.9929 cm^3
• 极化性: 20.141111 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -2.52
• 溶解度: 7.28e-01 g/l

详细说明

DrugBank - DB07808

Drug information: experimental