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

• ChemBase编号: 768646
• 分子式: C14H26N6O2S
• 平均质量: 342.46024
• 单一同位素质量: 342.1837951
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C14H26N6O2S/c1-11-7-19(8-12(2)22-11)9-13-16-17-18-20(13)10-14(21)15-5-4-6-23-3/h11-12H,4-10H2,1-3H3,(H,15,21)/t11-,12+
• InChIKey: OODMCHLLHGJPGI-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-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.215322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17530926
• LogD (pH = 7.4): -0.115934394
• Log P: -0.115122385
• 摩尔折射率: 103.9572 cm^3
• 极化性: 35.144897 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7