{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenyl}phosphonic acid

• ChemBase编号: 2079
• 分子式: C30H35N3O9P2
• 平均质量: 643.561122
• 单一同位素质量: 643.18485298
• SMILES: CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@@H]1CCCCN(Cc2ccc(cc2)c2ccccc2)C1=O
• Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26+/m1/s1
• InChIKey: WCMLXBUNHNAMNH-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenyl}phosphonic acid
• IUPAC传统名: 4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenylphosphonic acid
• 别名: RU83876

登记号

• PubChem SID: 46506528; 160965533
• PubChem CID: 46936356

理论计算性质

JChem

• Acid pKa: 1.2717618
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.7691865
• LogD (pH = 7.4): -5.0005984
• Log P: 0.7721
• 摩尔折射率: 162.9921 cm^3
• 极化性: 64.21216 Å^3
• 极化表面积: 193.57 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: 1.26
• LOG S: -4.98
• 溶解度: 6.77e-03 g/l

详细说明

DrugBank - DB02336

Drug information: experimental