(4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid

• ChemBase编号: 3159
• 分子式: C32H34F4N4O12P2
• 平均质量: 804.5730948
• 单一同位素质量: 804.15845869
• SMILES: NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: OP(=O)(C(c1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)c1ccccc1)CCC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O
• InChI: InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1
• InChIKey: UJIWNECQGQOIKP-UBFVSLLYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid
• IUPAC传统名: (4R)-4-{[(1R)-1-{[(1R)-1-carbamoyl-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-2-{4-[difluoro(phosphono)methyl]phenyl}ethyl]carbamoyl}-4-(phenylformamido)butanoic acid
• 别名: 4-Benzoylamino-4-{1-{1-Carbamoyl-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-2-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Ethylcarbamoyl}-Butyric Acid

登记号

• PubChem SID: 160966603; 46508067
• PubChem CID: 10033310

理论计算性质

JChem

• Acid pKa: 0.18999225
• 质子受体: 12
• 质子供体: 9
• LogD (pH = 5.5): -5.3727393
• LogD (pH = 7.4): -7.906496
• Log P: 0.8296612
• 摩尔折射率: 180.5008 cm^3
• 极化性: 68.437 Å^3
• 极化表面积: 282.75 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.18
• LOG S: -4.48
• 溶解度: 2.67e-02 g/l

详细说明

DrugBank - DB03483

Drug information: experimental