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

• ChemBase编号: 512361
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H28N8O2/c1-13-8-24(9-14(2)27-13)11-16-19-20-21-25(16)12-17(26)22(3)6-5-15-7-18-23(4)10-15/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3/t13-,14+
• InChIKey: NPWIYSCGZBQBDO-OKILXGFUSA-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]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-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5189763
• LogD (pH = 7.4): -0.45950153
• Log P: -0.45868826
• 摩尔折射率: 125.2876 cm^3
• 极化性: 38.417675 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.86
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 7