6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 527025
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(C#N)ccc2)C1)C(C)C)N(C)C
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H23N5O2S/c1-11(2)13-9-20(15-7-5-6-12(8-16)17-15)10-14(13)18-23(21,22)19(3)4/h5-7,11,13-14,18H,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: DMGCYKCFRCSVST-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: N'-[(3S*,4R*)-1-(6-cyano-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.626421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3670348
• LogD (pH = 7.4): 1.3671017
• Log P: 1.3673338
• 摩尔折射率: 89.6881 cm^3
• 极化性: 35.116474 Å^3
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.5
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3