1-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-ol

• ChemBase编号: 672705
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)O)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-9-21(10-13(2)25-12)17(24)16-15(22-7-8-26-18(22)19-16)11-20-5-3-14(23)4-6-20/h7-8,12-14,23H,3-6,9-11H2,1-2H3/t12-,13+
• InChIKey: LMCCAUDNJIWATM-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0887262
• LogD (pH = 7.4): 0.16478613
• Log P: 0.27120057
• 摩尔折射率: 112.0688 cm^3
• 极化性: 38.35843 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3