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

• ChemBase编号: 465267
• 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)NCCc1ncccc1C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1ncccc1C
• InChI: InChI=1S/C18H27N7O2/c1-13-5-4-7-19-16(13)6-8-20-18(26)12-25-17(21-22-23-25)11-24-9-14(2)27-15(3)10-24/h4-5,7,14-15H,6,8-12H2,1-3H3,(H,20,26)/t14-,15+
• InChIKey: QZVZDHYTFKBWOM-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-[2-(3-methylpyridin-2-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-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.016667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.023984278
• LogD (pH = 7.4): 0.21258746
• Log P: 0.21534799
• 摩尔折射率: 113.794 cm^3
• 极化性: 38.843376 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: 0.35
• LOG S: -2.5
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7