1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 569973
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c12nc(CC(=O)N3C[C@H]([C@@](CC3)(C3CCOCC3)O)C)cn1ccs2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C18H25N3O3S/c1-13-11-20(5-4-18(13,23)14-2-7-24-8-3-14)16(22)10-15-12-21-6-9-25-17(21)19-15/h6,9,12-14,23H,2-5,7-8,10-11H2,1H3/t13-,18+/m1/s1
• InChIKey: OHXHYRHJDBOKHP-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: (3R*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5865986
• LogD (pH = 7.4): 0.6000236
• Log P: 0.6001976
• 摩尔折射率: 107.3874 cm^3
• 极化性: 37.029076 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.49
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3