(2R,6S)-2,6-dimethyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholine

• ChemBase编号: 313297
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(n2c(n1)scc2)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)N1CCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O2S/c1-12-9-19(10-13(2)23-12)11-14-15(16(22)20-5-3-4-6-20)18-17-21(14)7-8-24-17/h7-8,12-13H,3-6,9-11H2,1-2H3/t12-,13+
• InChIKey: QPNLNINLBXRFNX-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}morpholine
• 别名: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90024596
• LogD (pH = 7.4): 1.3487984
• Log P: 1.3589385
• 摩尔折射率: 105.8855 cm^3
• 极化性: 35.86985 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.19
• LOG S: -2.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3