(2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 684878
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(c1ccc(CN2[C@H](C(=O)NC)C[C@@H](C2)N)cc1)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)S(=O)(=O)NC)N
• InChI: InChI=1S/C14H22N4O3S/c1-16-14(19)13-7-11(15)9-18(13)8-10-3-5-12(6-4-10)22(20,21)17-2/h3-6,11,13,17H,7-9,15H2,1-2H3,(H,16,19)/t11-,13-/m0/s1
• InChIKey: GYBHQTWJHLMSDG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[4-(methylsulfamoyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-{4-[(methylamino)sulfonyl]benzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2383
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9941325
• LogD (pH = 7.4): -2.9274836
• Log P: -1.2707744
• 摩尔折射率: 84.7205 cm^3
• 极化性: 33.88916 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4