(3S)-1-ethyl-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methylpiperazin-2-one

• ChemBase编号: 359835
• 分子式: C19H19FN4O2S
• 平均质量: 386.4431632
• 单一同位素质量: 386.12127509
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2S/c1-3-22-7-8-23(12(2)17(22)25)18(26)16-11-27-19-21-15(10-24(16)19)13-5-4-6-14(20)9-13/h4-6,9-12H,3,7-8H2,1-2H3/t12-/m0/s1
• InChIKey: SHFATFWSIHDOIH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.629644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0579164
• LogD (pH = 7.4): 2.0594425
• Log P: 2.059462
• 摩尔折射率: 112.216 cm^3
• 极化性: 38.835716 Å^3
• 极化表面积: 57.92 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: 3.63
• LOG S: -3.84
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2