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

• ChemBase编号: 405308
• 分子式: C17H24N8O2S
• 平均质量: 404.48986
• 单一同位素质量: 404.17429305
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C17H24N8O2S/c1-12-7-23(8-13(2)27-12)10-15-20-21-22-25(15)11-16(26)18-4-3-14-9-24-5-6-28-17(24)19-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,18,26)/t12-,13+
• InChIKey: QNCSXJCPPZBWDJ-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-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.815466
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3399325
• LogD (pH = 7.4): -0.26145723
• Log P: -0.26039603
• 摩尔折射率: 128.3641 cm^3
• 极化性: 39.700844 Å^3
• 极化表面积: 102.47 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: 9
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.88
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 7