(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 6047
• 分子式: C12H14NO7P
• 平均质量: 315.215821
• 单一同位素质量: 315.05078842
• SMILES: C(=O)(NC)[C@H]1[C@H](C(=O)O)[C@H]1c1ccc(cc1)OP(=O)(O)O
• Canonical SMILES: CNC(=O)[C@H]1[C@@H]([C@H]1c1ccc(cc1)OP(=O)(O)O)C(=O)O
• InChI: InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
• InChIKey: GIIUHKRUTUSHAB-IVZWLZJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid
• 别名: 2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID

登记号

• PubChem SID: 99444905; 160969472
• PubChem CID: 5289221

理论计算性质

JChem

• Acid pKa: 1.7841052
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.3090873
• LogD (pH = 7.4): -6.534307
• Log P: -0.34067893
• 摩尔折射率: 70.4991 cm^3
• 极化性: 27.514791 Å^3
• 极化表面积: 133.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.33
• LOG S: -2.55
• 溶解度: 8.90e-01 g/l

详细说明

DrugBank - DB08434

Drug information: experimental