2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 523746
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(ccn1)C)C(NC(=O)CN1C[C@@H](O[C@@H](C1)C)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H28N4O2/c1-11(2)15(16-17-6-7-19(16)5)18-14(21)10-20-8-12(3)22-13(4)9-20/h6-7,11-13,15H,8-10H2,1-5H3,(H,18,21)/t12-,13+,15?
• InChIKey: PSXHTQHVCQXORI-NNQSOWQGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.016437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.075646274
• LogD (pH = 7.4): 1.0329837
• Log P: 1.058641
• 摩尔折射率: 85.9843 cm^3
• 极化性: 33.704422 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5