{[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid

• ChemBase编号: 2025
• 分子式: C18H28N3O8P
• 平均质量: 445.403981
• 单一同位素质量: 445.1614015
• SMILES: OP(=O)(O[C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCC)O
• Canonical SMILES: CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CC(C)C)OP(=O)(O)O
• InChI: InChI=1S/C18H28N3O8P/c1-4-5-6-16(29-30(26,27)28)18(23)20-15(11-12(2)3)17(22)19-13-7-9-14(10-8-13)21(24)25/h7-10,12,15-16H,4-6,11H2,1-3H3,(H,19,22)(H,20,23)(H2,26,27,28)/t15-,16-/m0/s1
• InChIKey: HARXAJAHMRMERT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxy}phosphonic acid
• IUPAC传统名: [(1S)-1-{[(1S)-3-methyl-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}pentyl]oxyphosphonic acid
• 别名: (S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide

登记号

• PubChem SID: 46509038; 160965480
• PubChem CID: 17754079

理论计算性质

JChem

• Acid pKa: 1.4196012
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.49459127
• LogD (pH = 7.4): -0.44525573
• Log P: 2.9081414
• 摩尔折射率: 110.0117 cm^3
• 极化性: 41.799747 Å^3
• 极化表面积: 170.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -4.39
• 溶解度: 1.81e-02 g/l

详细说明

DrugBank - DB02276

Drug information: experimental