(2S,4R)-4-amino-1-[(2-aminopyridin-3-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 496354
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c(nccc1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)N)C
• InChI: InChI=1S/C14H23N5O/c1-9(2)18-14(20)12-6-11(15)8-19(12)7-10-4-3-5-17-13(10)16/h3-5,9,11-12H,6-8,15H2,1-2H3,(H2,16,17)(H,18,20)/t11-,12+/m1/s1
• InChIKey: UGWIXGONCVZDHF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[(2-aminopyridin-3-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[(2-aminopyridin-3-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(2-aminopyridin-3-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382906
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8456914
• LogD (pH = 7.4): -2.4511
• Log P: -0.50622416
• Molar Refractivity: 79.6903 cm^3
• Polarizability: 30.6731 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.5
• LOG S: -2.1
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4