methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate

• ChemBase编号: 6116
• 分子式: C18H25BrN2O5
• 平均质量: 429.3055
• 单一同位素质量: 428.09468391
• SMILES: c1cc(Br)ccc1C[C@@H](C(=O)OC)NC(=O)CCCCCCC(=O)NO
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
• InChI: InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
• InChIKey: UPYGSQPRAHMDPD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate
• IUPAC传统名: methyl (2S)-3-(4-bromophenyl)-2-[7-(hydroxycarbamoyl)heptanamido]propanoate
• 别名: methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate

登记号

• PubChem SID: 160969541; 99444976
• PubChem CID: 23640756

理论计算性质

JChem

• Acid pKa: 8.90678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.603952
• LogD (pH = 7.4): 2.590872
• Log P: 2.6041214
• 摩尔折射率: 99.8361 cm^3
• 极化性: 39.13903 Å^3
• 极化表面积: 104.73 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: 2.44
• LOG S: -4.74
• 溶解度: 7.78e-03 g/l

详细说明

DrugBank - DB08505

Drug information: experimental