(2R,6S)-4-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 316160
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c(n2c(n1)scc2)c1ncc[nH]1)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1c1ncc[nH]1)ccs2
• InChI: InChI=1S/C15H17N5O2S/c1-9-7-19(8-10(2)22-9)14(21)11-12(13-16-3-4-17-13)20-5-6-23-15(20)18-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)/t9-,10+
• InChIKey: KQVRGDCWKQMYIO-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole-6-carbonyl]-2,6-dimethylmorpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-5-(1H-imidazol-2-yl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 11.6236315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70188344
• LogD (pH = 7.4): 0.91428953
• Log P: 0.91804445
• 摩尔折射率: 107.8582 cm^3
• 极化性: 32.97739 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.36
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2