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

• ChemBase编号: 429408
• 分子式: C14H22N8O2S
• 平均质量: 366.44188
• 单一同位素质量: 366.15864298
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1c(nns1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1snnc1C
• InChI: InChI=1S/C14H22N8O2S/c1-9-5-21(6-10(2)24-9)7-13-17-18-19-22(13)8-14(23)15-4-12-11(3)16-20-25-12/h9-10H,4-8H2,1-3H3,(H,15,23)/t9-,10+
• InChIKey: ALYDNWHWWPUBLA-AOOOYVTPSA-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-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.001378
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.60652614
• LogD (pH = 7.4): -0.5471514
• Log P: -0.5463384
• 摩尔折射率: 105.4061 cm^3
• 极化性: 34.95707 Å^3
• 极化表面积: 110.95 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: 1
• Log P: 0.01
• LOG S: -3.19
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6