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

• ChemBase编号: 553115
• 分子式: C15H24N8O3
• 平均质量: 364.40286
• 单一同位素质量: 364.19713667
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C15H24N8O3/c1-10-5-22(6-11(2)25-10)7-13-17-19-20-23(13)9-15(24)21(4)8-14-18-16-12(3)26-14/h10-11H,5-9H2,1-4H3/t10-,11+
• InChIKey: OZGHBHWDJQHXKQ-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.0577247
• LogD (pH = 7.4): -1.9983506
• Log P: -1.9975387
• 摩尔折射率: 106.3225 cm^3
• 极化性: 34.982468 Å^3
• 极化表面积: 115.3 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: 9
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.65
• 极化表面积: 115.3 Å^2
• 可自由旋转的化学键: 6