3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 383520
• 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)Cc1cc(C#N)ccc1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-13(2)16-11-21(10-15-7-5-6-14(8-15)9-18)12-17(16)19-24(22,23)20(3)4/h5-8,13,16-17,19H,10-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: GGTHPPIPCFOCNO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}benzonitrile
• 别名: N'-[(3S*,4R*)-1-(3-cyanobenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.706011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.762214
• LogD (pH = 7.4): 0.94753796
• Log P: 1.4380513
• 摩尔折射率: 96.0176 cm^3
• 极化性: 38.205456 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.15
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4