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

• ChemBase编号: 384142
• 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)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H27N7O2S/c1-11(2)17-19-14(10-27-17)5-18-16(25)9-24-15(20-21-22-24)8-23-6-12(3)26-13(4)7-23/h10-13H,5-9H2,1-4H3,(H,18,25)/t12-,13+
• InChIKey: HAVRPNBUTABDPK-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-(propan-2-yl)-1,3-thiazol-4-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-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.145311
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6471774
• LogD (pH = 7.4): 0.70714563
• Log P: 0.7079659
• 摩尔折射率: 115.0608 cm^3
• 极化性: 39.40812 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: 0.96
• LOG S: -2.78
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6