3-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 439377
• 分子式: C16H25FN4O3S
• 平均质量: 372.4581032
• 单一同位素质量: 372.1631399
• SMILES: S(=O)(=O)(NC[C@H]1N(C(=O)c2cc(N(C)C)ccc2)C[C@H](C1)F)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)N(C)C)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H25FN4O3S/c1-19(2)14-7-5-6-12(8-14)16(22)21-11-13(17)9-15(21)10-18-25(23,24)20(3)4/h5-8,13,15,18H,9-11H2,1-4H3/t13-,15-/m0/s1
• InChIKey: JFWUGWIOEPCQRT-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidine-1-carbonyl]-N,N-dimethylaniline
• 别名: N'-({(2S,4S)-1-[3-(dimethylamino)benzoyl]-4-fluoropyrrolidin-2-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.875693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.089187756
• LogD (pH = 7.4): 0.09621944
• Log P: 0.09644014
• 摩尔折射率: 95.7581 cm^3
• 极化性: 36.768215 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.74
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4