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

• ChemBase编号: 509476
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: c12nc(CC(=O)N3C[C@H]([C@H](c4c(ccs4)C)CC3)O)cn1ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H19N3O2S2/c1-11-3-6-23-16(11)13-2-4-19(10-14(13)21)15(22)8-12-9-20-5-7-24-17(20)18-12/h3,5-7,9,13-14,21H,2,4,8,10H2,1H3/t13-,14-/m1/s1
• InChIKey: ZZMDLJVUUYBCIO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1442618
• LogD (pH = 7.4): 2.1576278
• Log P: 2.157801
• 摩尔折射率: 106.12 cm^3
• 极化性: 36.025738 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.24
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3