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

• ChemBase编号: 451176
• 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)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccncc1
• InChI: InChI=1S/C18H27N7O2/c1-4-24(11-16-5-7-19-8-6-16)18(26)13-25-17(20-21-22-25)12-23-9-14(2)27-15(3)10-23/h5-8,14-15H,4,9-13H2,1-3H3/t14-,15+
• InChIKey: CIIALOSWJHSLQD-GASCZTMLSA-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-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.20586364
• LogD (pH = 7.4): -0.038505603
• Log P: -0.03607401
• 摩尔折射率: 114.2209 cm^3
• 极化性: 38.91512 Å^3
• 极化表面积: 89.27 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: 0
• Log P: 0.47
• LOG S: 0.29
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6