(2R,6S)-2,6-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}morpholine

• ChemBase编号: 397442
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(C(=O)N3C[C@@H](O[C@@H](C3)C)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c1-11-7-24(8-12(2)27-11)17(26)16-10-28-18-23-15(9-25(16)18)13-4-3-5-14(6-13)19(20,21)22/h3-6,9-12H,7-8H2,1-2H3/t11-,12+
• InChIKey: BDSLABREDIQXON-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}morpholine
• 别名: 3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5352337
• LogD (pH = 7.4): 3.536798
• Log P: 3.536818
• 摩尔折射率: 110.9117 cm^3
• 极化性: 37.87278 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -6.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2