(2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid

• ChemBase编号: 1648
• 分子式: C32H26N2O10S2
• 平均质量: 662.68624
• 单一同位素质量: 662.10288704
• SMILES: CN([C@H](CC(=O)O)C(=O)O)C(=O)c1cc(OS(=O)(=O)c2ccc3ccccc3c2)ccc1NS(=O)(=O)c1ccc2ccccc2c1
• Canonical SMILES: OC(=O)C[C@@H](N(C(=O)c1cc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)OS(=O)(=O)c1ccc2c(c1)cccc2)C)C(=O)O
• InChI: InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m1/s1
• InChIKey: JOAALZBSMWLOPQ-GDLZYMKVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid
• IUPAC传统名: (2R)-2-{N-methyl-1-[2-(naphthalene-2-sulfonamido)-5-[(naphthalene-2-sulfonyl)oxy]phenyl]formamido}butanedioic acid
• 别名: (S)-2-{Methyl-[2-(Naphthalene-2-Sulfonylamino)-5-(Naphthalene-2-Sulfonyloxy)-Benzoyl]-Amino}-Succinicacid

登记号

• PubChem SID: 160965105; 46504961
• PubChem CID: 46936247

理论计算性质

JChem

• Acid pKa: 2.377262
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.20230153
• LogD (pH = 7.4): -2.4527395
• Log P: 4.3596187
• 摩尔折射率: 166.1587 cm^3
• 极化性: 67.68622 Å^3
• 极化表面积: 184.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.6
• LOG S: -6.17
• 溶解度: 4.44e-04 g/l

详细说明

DrugBank - DB01879

Drug information: experimental