3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 642540
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)CCC(F)(F)F
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c16-15(17,18)5-7-24(22,23)20-6-4-12(10-20)8-11-2-1-3-13(9-11)14(19)21/h1-3,9,12H,4-8,10H2,(H2,19,21)
• InChIKey: VCGZUUZOJOBUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(3,3,3-trifluoropropanesulfonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(3,3,3-trifluoropropyl)sulfonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.491275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3537179
• LogD (pH = 7.4): 1.3537185
• Log P: 1.3537186
• 摩尔折射率: 83.673 cm^3
• 极化性: 31.90688 Å^3
• 极化表面积: 80.47 Å^2