4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 621329
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1ccc(C#N)cc1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H26N4O2S/c1-4-5-16-12-21(11-15-8-6-14(10-18)7-9-15)13-17(16)19-24(22,23)20(2)3/h6-9,16-17,19H,4-5,11-13H2,1-3H3/t16-,17-/m0/s1
• InChIKey: YWGAAMALTVBGCI-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]methyl}benzonitrile
• 别名: N'-[(3R*,4S*)-1-(4-cyanobenzyl)-4-propyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.816156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5265293
• LogD (pH = 7.4): 1.1592932
• Log P: 1.5956008
• 摩尔折射率: 96.07 cm^3
• 极化性: 38.205406 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 1.51
• LOG S: -2.3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 5