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

• ChemBase ID: 685401
• Molecular Formular: C11H15N7O
• Molecular Mass: 261.2831
• Monoisotopic Mass: 261.13380814
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1nc[nH]2)N
• InChI: InChI=1S/C11H15N7O/c1-13-11(19)7-2-6(12)3-18(7)10-8-9(15-4-14-8)16-5-17-10/h4-7H,2-3,12H2,1H3,(H,13,19)(H,14,15,16,17)/t6-,7+/m1/s1
• InChIKey: XTQXUAJISPDQRO-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.031405
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.3368244
• LogD (pH = 7.4): -3.4842615
• Log P: -1.8168547
• Molar Refractivity: 69.3927 cm^3
• Polarizability: 26.432783 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.63
• LOG S: -1.02
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 2