[(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine

• ChemBase编号: 160251
• 分子式: C6H13N3O
• 平均质量: 143.18692
• 单一同位素质量: 143.10586205
• SMILES: C1/C(=N\OC)/C(CN1)CN
• Canonical SMILES: CO/N=C/1\CNCC1CN
• InChI: InChI=1S/C6H13N3O/c1-10-9-6-4-8-3-5(6)2-7/h5,8H,2-4,7H2,1H3/b9-6+
• InChIKey: YZBFISOEIGOFAF-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: [(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine
• IUPAC传统名: [(4Z)-4-(methoxyimino)pyrrolidin-3-yl]methanamine
• 别名: (R/S)-4-(Aminomethyl)-3-pyrrolidinone O-Methyloxime Dihydrochloride; (+/-)-4-Aminomethyl-3-methoxyiminopyrrolidine Dihydrochloride; (R/S)-4-(Aminomethyl)-3-pyrrolidinone O-Methyloxime Dichloride

登记号

• CAS号: 215229-16-6
• PubChem SID: 162254386
• PubChem CID: 9949590

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.090937
• LogD (pH = 7.4): -3.9188013
• Log P: -0.90415406
• 摩尔折射率: 38.7801 cm^3
• 极化性: 15.529723 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A618215

Gemifloxacin intermediate.

参考文献

• Baker, W., et al.: J. Med. Chem., 47, 4693 (2004)