4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 508016
• 分子式: C16H20FNO3S
• 平均质量: 325.3983032
• 单一同位素质量: 325.11479273
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCS(=O)(=O)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20FNO3S/c1-15(2)11-16(15,12-3-5-13(17)6-4-12)14(19)18-7-9-22(20,21)10-8-18/h3-6H,7-11H2,1-2H3
• InChIKey: CNBVZGXAWMFDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2768031
• LogD (pH = 7.4): 1.2768033
• Log P: 1.2768033
• 摩尔折射率: 81.0964 cm^3
• 极化性: 32.385777 Å^3
• 极化表面积: 54.45 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: 1.41
• LOG S: -2.78
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2