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

• ChemBase编号: 427284
• 分子式: C16H25N7O2S
• 平均质量: 379.4804
• 单一同位素质量: 379.17904408
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H25N7O2S/c1-10-6-22(7-11(2)25-10)8-14-19-20-21-23(14)9-15(24)17-5-16-18-12(3)13(4)26-16/h10-11H,5-9H2,1-4H3,(H,17,24)/t10-,11+
• InChIKey: UEIPPUYFLJWXIL-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.824392
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.049516972
• LogD (pH = 7.4): 0.10948359
• Log P: 0.11030461
• 摩尔折射率: 110.9157 cm^3
• 极化性: 37.50336 Å^3
• 极化表面积: 98.06 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: 0.48
• LOG S: -2.54
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6