N-[(3S,4R)-4-propyl-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 486417
• Molecular Formular: C13H20N6O2S
• Molecular Mass: 324.4019
• Monoisotopic Mass: 324.13684491
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H20N6O2S/c1-3-4-9-5-19(6-10(9)18-22(2,20)21)13-11-12(15-7-14-11)16-8-17-13/h7-10,18H,3-6H2,1-2H3,(H,14,15,16,17)/t9-,10-/m1/s1
• InChIKey: VPKKWVURYNZREQ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-(9H-purin-6-yl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(9H-purin-6-yl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.750057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.13011418
• LogD (pH = 7.4): 0.23445368
• Log P: 0.23952144
• Molar Refractivity: 83.5071 cm^3
• Polarizability: 32.70916 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -2.66
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 4