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

• ChemBase ID: 527025
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.626421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3670348
• LogD (pH = 7.4): 1.3671017
• Log P: 1.3673338
• Molar Refractivity: 89.6881 cm^3
• Polarizability: 35.116474 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.5
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 3