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

• ChemBase ID: 615896
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-3-4-10-5-20(6-11(10)19-9(2)21)14-12-13(16-7-15-12)17-8-18-14/h7-8,10-11H,3-6H2,1-2H3,(H,19,21)(H,15,16,17,18)/t10-,11-/m1/s1
• InChIKey: HZXJGSAOZFOVTQ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6350342
• LogD (pH = 7.4): 0.7397332
• Log P: 0.74448264
• Molar Refractivity: 79.9061 cm^3
• Polarizability: 30.407362 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.08
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4