5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

• ChemBase编号: 654449
• 分子式: C17H14FN3O2S
• 平均质量: 343.3753632
• 单一同位素质量: 343.07907592
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H14FN3O2S/c18-12-5-3-11(4-6-12)13-2-1-7-20(13)16(23)14-10-15(22)19-17-21(14)8-9-24-17/h3-6,8-10,13H,1-2,7H2
• InChIKey: SVEGAZAYNNGVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• IUPAC传统名: 5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• 别名: 5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1852858
• LogD (pH = 7.4): 2.185286
• Log P: 2.185286
• 摩尔折射率: 90.9744 cm^3
• 极化性: 33.85776 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.9
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 2