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

• ChemBase编号: 522399
• 分子式: C14H23N9O2S
• 平均质量: 381.45652
• 单一同位素质量: 381.16954202
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H23N9O2S/c1-10-5-22(6-11(2)25-10)7-12-18-20-21-23(12)8-13(24)15-3-4-26-14-16-9-17-19-14/h9-11H,3-8H2,1-2H3,(H,15,24)(H,16,17,19)/t10-,11+
• InChIKey: KODWFTDTUNKTRI-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-(1H-1,2,4-triazol-5-ylsulfanyl)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-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.4083114
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.71659344
• LogD (pH = 7.4): -0.9389738
• Log P: -0.6511918
• 摩尔折射率: 111.5058 cm^3
• 极化性: 37.07411 Å^3
• 极化表面积: 126.74 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: 8
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.85
• 极化表面积: 126.74 Å^2
• 可自由旋转的化学键: 8