N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase编号: 462816
• 分子式: C13H16F3N3O3S
• 平均质量: 351.3446496
• 单一同位素质量: 351.08644705
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCC(F)(F)F)N[C@H]1CCNC1
• InChI: InChI=1S/C13H16F3N3O3S/c14-13(15,16)8-18-23(21,22)11-3-1-9(2-4-11)12(20)19-10-5-6-17-7-10/h1-4,10,17-18H,5-8H2,(H,19,20)/t10-/m0/s1
• InChIKey: CRQBITHHOOFXOI-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[(3S)-pyrrolidin-3-yl]-4-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• 别名: N-[(3S)-3-pyrrolidinyl]-4-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.363738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.741485
• LogD (pH = 7.4): -1.6109945
• Log P: -0.710002
• 摩尔折射率: 77.8288 cm^3
• 极化性: 29.788431 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.77
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4