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

• ChemBase编号: 606598
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12=NCCn1c(CC(=O)N1CCC(N3C[C@@H](O[C@@H](C3)C)C)CC1)cs2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C18H28N4O2S/c1-13-10-21(11-14(2)24-13)15-3-6-20(7-4-15)17(23)9-16-12-25-18-19-5-8-22(16)18/h12-15H,3-11H2,1-2H3/t13-,14+
• InChIKey: KLZJWQRCYLXWLJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-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-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• 别名: 3-(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8856752
• LogD (pH = 7.4): -0.5049586
• Log P: 0.23209082
• 摩尔折射率: 102.0443 cm^3
• 极化性: 39.11649 Å^3
• 极化表面积: 48.38 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: 0
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 3