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

• ChemBase编号: 332432
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(Cc1nccnc1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C16H24N8O2/c1-12-7-23(8-13(2)26-12)10-15-19-20-21-24(15)11-16(25)22(3)9-14-6-17-4-5-18-14/h4-6,12-13H,7-11H2,1-3H3/t12-,13+
• InChIKey: CALZOHWENFPNJR-BETUJISGSA-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-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.5892713
• LogD (pH = 7.4): -1.5298945
• Log P: -1.5290825
• 摩尔折射率: 106.7932 cm^3
• 极化性: 36.222595 Å^3
• 极化表面积: 102.16 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: 8
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.09
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6