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

• ChemBase编号: 819918
• 分子式: C15H28N6O3
• 平均质量: 340.42122
• 单一同位素质量: 340.22228879
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCC(OC)(C)C
• Canonical SMILES: COC(CNC(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)(C)C
• InChI: InChI=1S/C15H28N6O3/c1-11-6-20(7-12(2)24-11)8-13-17-18-19-21(13)9-14(22)16-10-15(3,4)23-5/h11-12H,6-10H2,1-5H3,(H,16,22)/t11-,12+
• InChIKey: ZRUWPKUHAOOCBT-TXEJJXNPSA-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-methoxy-2-methylpropyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(2-methoxy-2-methylpropyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(2-methoxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.096078
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5333694
• LogD (pH = 7.4): -0.47399455
• Log P: -0.47318253
• 摩尔折射率: 102.2204 cm^3
• 极化性: 34.640594 Å^3
• 极化表面积: 94.4 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: 0.31
• LOG S: -1.28
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6