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

• ChemBase编号: 382733
• 分子式: C16H30N6O3
• 平均质量: 354.4478
• 单一同位素质量: 354.23793885
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCCOC(C)C
• InChI: InChI=1S/C16H30N6O3/c1-12(2)24-7-5-6-17-16(23)11-22-15(18-19-20-22)10-21-8-13(3)25-14(4)9-21/h12-14H,5-11H2,1-4H3,(H,17,23)/t13-,14+
• InChIKey: IBSJFYFLKXUGGX-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-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(3-isopropoxypropyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(3-isopropoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.253224
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39717838
• LogD (pH = 7.4): -0.3378035
• Log P: -0.33699152
• 摩尔折射率: 107.1962 cm^3
• 极化性: 36.470985 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.96
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8