(2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

• ChemBase编号: 5740
• 分子式: C23H19FN2O7S
• 平均质量: 486.4695632
• 单一同位素质量: 486.08970018
• SMILES: N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
• Canonical SMILES: N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
• InChIKey: IRJUSGUHNFMVCK-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid
• IUPAC传统名: (2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid
• 别名: N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID

登记号

• PubChem SID: 99444583; 160969167
• PubChem CID: 25058128

理论计算性质

JChem

• Acid pKa: 2.9684622
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.1935173
• LogD (pH = 7.4): -3.7395797
• Log P: 3.0516262
• 摩尔折射率: 117.9455 cm^3
• 极化性: 47.04356 Å^3
• 极化表面积: 153.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -5.03
• 溶解度: 4.53e-03 g/l

详细说明

DrugBank - DB08112

Drug information: experimental