3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate

• ChemBase编号: 4274
• 分子式: C22H20Cl2F2N4O3
• 平均质量: 497.3220064
• 单一同位素质量: 496.08805232
• SMILES: c1c([n+](ccc1)[O-])C(CNc1[n+](c(c(cc1)Cl)CC(=O)N[C@@H](c1cc(ccc1)Cl)C)[O-])(F)F
• Canonical SMILES: O=C(Cc1c(Cl)ccc([n+]1[O-])NCC(c1cccc[n+]1[O-])(F)F)N[C@@H](c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
• InChIKey: ISTCYDGUBPNUDF-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate
• IUPAC传统名: 3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate
• 别名: 2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

登记号

• PubChem SID: 46507669; 160967706
• PubChem CID: 4369429

理论计算性质

JChem

• Acid pKa: 12.33335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4511535
• LogD (pH = 7.4): 3.45115
• Log P: 3.4511545
• 摩尔折射率: 124.1789 cm^3
• 极化性: 45.41128 Å^3
• 极化表面积: 92.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.3
• LOG S: -6.18
• 溶解度: 3.30e-04 g/l

详细说明

DrugBank - DB04722

Drug information: experimental