(2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate

• ChemBase编号: 1847
• 分子式: C25H20N4O6--
• 平均质量: 472.4495
• 单一同位素质量: 472.13828438
• SMILES: COc1ccccc1c1cc(cc(c1[O-])c1[nH]c2ccc(cc2n1)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: COc1ccccc1c1cc(cc(c1[O-])c1nc2c([nH]1)ccc(c2)C(=[NH2+])N)[C@H](C(=O)[O-])CC(=O)[O-]
• InChI: InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,32H,11H2,1H3,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t15-/m1/s1
• InChIKey: HVNXYZZCSQONQC-OAHLLOKOSA-L

名称和登记号

名称

• IUPAC标准名: (2R)-2-(3-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate
• IUPAC传统名: (2R)-2-(3-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}-5-(2-methoxyphenyl)-4-oxidophenyl)butanedioate
• 别名: CRA_17312

登记号

• PubChem SID: 46506094; 160965302
• PubChem CID: 46936299

理论计算性质

JChem

• Acid pKa: 3.6918721
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.69078386
• LogD (pH = 7.4): -0.99003756
• Log P: 0.8485348
• 摩尔折射率: 180.4959 cm^3
• 极化性: 50.842384 Å^3
• 极化表面积: 192.84 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: 1.23
• LOG S: -5.26
• 溶解度: 3.09e-03 g/l

详细说明

DrugBank - DB02084

Drug information: experimental