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

• ChemBase编号: 468472
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1n[nH]cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1n[nH]cc1
• InChI: InChI=1S/C14H22N8O2/c1-10-6-21(7-11(2)24-10)8-13-18-19-20-22(13)9-14(23)15-5-12-3-4-16-17-12/h3-4,10-11H,5-9H2,1-2H3,(H,15,23)(H,16,17)/t10-,11+
• InChIKey: RXNMFLMYTQFFLD-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-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.068398
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0734755
• LogD (pH = 7.4): -1.0140433
• Log P: -1.0132297
• 摩尔折射率: 99.8977 cm^3
• 极化性: 33.005974 Å^3
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.16
• 极化表面积: 113.85 Å^2
• 可自由旋转的化学键: 6