1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase编号: 689536
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c12=NCCn1c(CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)cs2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H27N3O3S/c1-13-11-20(6-4-18(13,23)14-2-8-24-9-3-14)16(22)10-15-12-25-17-19-5-7-21(15)17/h12-14,23H,2-11H2,1H3/t13-,18+/m1/s1
• InChIKey: GZPHMXNHVDKSBN-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-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: (3R*,4R*)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8988497
• LogD (pH = 7.4): -0.2842689
• Log P: -0.2664262
• 摩尔折射率: 100.0049 cm^3
• 极化性: 38.22988 Å^3
• 极化表面积: 65.37 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: 0.26
• LOG S: -3.4
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3