(2S,4S)-4-amino-N,N-diethyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 479157
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1c1ncnc2c1nc[nH]2)N)CC
• InChI: InChI=1S/C14H21N7O/c1-3-20(4-2)14(22)10-5-9(15)6-21(10)13-11-12(17-7-16-11)18-8-19-13/h7-10H,3-6,15H2,1-2H3,(H,16,17,18,19)/t9-,10-/m0/s1
• InChIKey: CSSPPQJGFALJPB-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(9H-purin-6-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-(9H-purin-6-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0314045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3995316
• LogD (pH = 7.4): -2.5469658
• Log P: -0.87956035
• Molar Refractivity: 83.7866 cm^3
• Polarizability: 31.93638 Å^3
• Polar Surface Area: 104.03 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: -0.26
• LOG S: -2.5
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4