methyl 2-{1-[nitro(2H2)methyl]cyclohexyl}(2H2)acetate

• ChemBase编号: 175256
• 分子式: C10H17NO4
• 平均质量: 215.24628
• 单一同位素质量: 215.11575803
• SMILES: C1CCCC(C1)(C[N+](=O)[O-])CC(=O)OC
• Canonical SMILES: COC(=O)CC1(CCCCC1)C[N+](=O)[O-]
• InChI: InChI=1S/C10H17NO4/c1-15-9(12)7-10(8-11(13)14)5-3-2-4-6-10/h2-8H2,1H3
• InChIKey: PYFQWDMBAIDELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[nitro(^2H₂)methyl]cyclohexyl}(^2H₂)acetate
• IUPAC传统名: methyl 2-{1-[nitro(^2H₂)methyl]cyclohexyl}(^2H₂)acetate
• 别名: 1-(Nitromethyl)cyclohexaneacetic Acid-d4 Methyl Ester

登记号

• PubChem SID: 164231166
• PubChem CID: 71751065

理论计算性质

• Acid pKa: 8.643828
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7817284
• LogD (pH = 7.4): 1.7579771
• Log P: 1.7820398
• 摩尔折射率: 53.7662 cm^3
• 极化性: 21.170666 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Clear Liquid

详细说明

Toronto Research Chemicals - N496592

Intermediate in the preparation of labelled Gabapentin.