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

• ChemBase编号: 772530
• 分子式: C13H24N6O2S
• 平均质量: 328.43366
• 单一同位素质量: 328.16814504
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C13H24N6O2S/c1-10-6-18(7-11(2)21-10)8-12-15-16-17-19(12)9-13(20)14-4-5-22-3/h10-11H,4-9H2,1-3H3,(H,14,20)/t10-,11+
• InChIKey: FILAZKKWJVWZNH-PHIMTYICSA-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-(methylsulfanyl)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-(methylsulfanyl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.128229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39117646
• LogD (pH = 7.4): -0.3318016
• Log P: -0.33098957
• 摩尔折射率: 99.2458 cm^3
• 极化性: 33.31404 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6