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

• ChemBase编号: 744971
• 分子式: C17H27N7O2S
• 平均质量: 393.50698
• 单一同位素质量: 393.19469414
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H27N7O2S/c1-11-7-23(8-12(2)26-11)9-15-20-21-22-24(15)10-16(25)18-6-5-17-19-13(3)14(4)27-17/h11-12H,5-10H2,1-4H3,(H,18,25)/t11-,12+
• InChIKey: LPLHUAVBMQDWHG-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954084
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.28596106
• LogD (pH = 7.4): 0.3464906
• Log P: 0.34731734
• 摩尔折射率: 115.6151 cm^3
• 极化性: 39.33131 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.03
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7