2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide

• ChemBase编号: 603259
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1nc[nH]c1C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1nc[nH]c1C
• InChI: InChI=1S/C15H24N8O2/c1-10-5-22(6-11(2)25-10)7-14-19-20-21-23(14)8-15(24)16-4-13-12(3)17-9-18-13/h9-11H,4-8H2,1-3H3,(H,16,24)(H,17,18)/t10-,11+
• InChIKey: VPHGNLCHXYFXKE-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.970653
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1825507
• LogD (pH = 7.4): -1.3276967
• Log P: -1.2363224
• 摩尔折射率: 104.3148 cm^3
• 极化性: 34.76593 Å^3
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.25
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 6