(1r,4r)-4-(aminomethyl)-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 309694
• 分子式: C9H18N2O
• 平均质量: 170.25202
• 单一同位素质量: 170.14191321
• SMILES: C(=O)([C@@H]1CC[C@H](CC1)CN)NC
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)C(=O)NC
• InChI: InChI=1S/C9H18N2O/c1-11-9(12)8-4-2-7(6-10)3-5-8/h7-8H,2-6,10H2,1H3,(H,11,12)/t7-,8-
• InChIKey: AVWTXYWHGFHGQD-ZKCHVHJHSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(aminomethyl)-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-(aminomethyl)-N-methylcyclohexane-1-carboxamide
• 别名: trans-4-(aminomethyl)-N-methylcyclohexanecarboxamide

登记号

• MDL号: MFCD18917042

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.8959868
• LogD (pH = 7.4): -2.4850647
• Log P: 0.12830237
• 摩尔折射率: 48.6226 cm^3
• 极化性: 19.311396 Å^3
• 极化表面积: 55.12 Å^2