3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid

• ChemBase编号: 4158
• 分子式: C27H37N7O6S
• 平均质量: 587.69098
• 单一同位素质量: 587.25260294
• SMILES: N=C(N)CC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1cc(ccc1)C(=O)O)[C@H](C)CC)C(=O)NCc1ccc(cc1)C(=N)N
• Canonical SMILES: CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
• InChIKey: UBGNMISWPGURDN-XORNHQRDSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid
• IUPAC传统名: 3-({[(1R,2R)-1-{[(1S)-3-carbamimidoyl-1-{[(4-carbamimidoylphenyl)methyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]sulfamoyl}methyl)benzoic acid
• 别名: 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID

登记号

• PubChem SID: 160967590; 46504568
• PubChem CID: 5326876

理论计算性质

JChem

• Acid pKa: 4.0283623
• 质子受体: 10
• 质子供体: 8
• LogD (pH = 5.5): -4.0358043
• LogD (pH = 7.4): -4.0206227
• Log P: -3.6767159
• 摩尔折射率: 174.6394 cm^3
• 极化性: 59.55733 Å^3
• 极化表面积: 241.41 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.09
• LOG S: -4.15
• 溶解度: 4.18e-02 g/l

详细说明

DrugBank - DB04593

Drug information: experimental