(2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

• ChemBase编号: 3771
• 分子式: C11H14N2O4
• 平均质量: 238.23986
• 单一同位素质量: 238.09535694
• SMILES: N[C@@H](CC1=CCCCc2c1c(=O)[nH]o2)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N
• InChI: InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
• InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{3-oxo-2H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid
• 别名: 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid

登记号

• PubChem SID: 46507460; 160967208
• PubChem CID: 5288598

理论计算性质

JChem

• Acid pKa: 2.0544991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6126559
• LogD (pH = 7.4): -2.9816785
• Log P: -2.606794
• 摩尔折射率: 60.5926 cm^3
• 极化性: 23.076048 Å^3
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.77
• LOG S: -1.74
• 溶解度: 4.36e+00 g/l

详细说明

DrugBank - DB04152

Drug information: experimental