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

• ChemBase编号: 459334
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H27N7O2/c1-4-15-5-6-16(19-7-15)8-20-18(26)12-25-17(21-22-23-25)11-24-9-13(2)27-14(3)10-24/h5-7,13-14H,4,8-12H2,1-3H3,(H,20,26)/t13-,14+
• InChIKey: WRAKIAPAQHBBMJ-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-[(5-ethylpyridin-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-[(5-ethylpyridin-2-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(5-ethyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.328894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31309453
• LogD (pH = 7.4): 0.42142725
• Log P: 0.42290393
• 摩尔折射率: 113.6956 cm^3
• 极化性: 38.84098 Å^3
• 极化表面积: 98.06 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: 8
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.65
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6