(3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide

• ChemBase编号: 83474
• 分子式: C7H8Br2N2O
• 平均质量: 295.95922
• 单一同位素质量: 293.90033689
• SMILES: N#CC1(C(=O)N)C[C@@H](Br)C(C1)Br
• Canonical SMILES: BrC1CC(C[C@H]1Br)(C#N)C(=O)N
• InChI: InChI=1S/C7H8Br2N2O/c8-4-1-7(3-10,6(11)12)2-5(4)9/h4-5H,1-2H2,(H2,11,12)/t4-,5?,7?/m1/s1
• InChIKey: AJRQOPKXIAMEGM-QUFRVKJXSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide
• IUPAC传统名: (3R)-3,4-dibromo-1-cyanocyclopentane-1-carboxamide
• 别名: 3,4-dibromo-1-cyanocyclopentane-1-carboxamide

登记号

• MDL号: MFCD00101788
• PubChem SID: 162070592
• PubChem CID: 45933842

理论计算性质

• Acid pKa: 8.11454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0637915
• LogD (pH = 7.4): 1.1214206
• Log P: 1.0628531
• 摩尔折射率: 51.3646 cm^3
• 极化性: 19.944553 Å^3
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true