(2S,4S)-4-amino-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 619419
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C(=O)Cc2n3c(nc2)c(ccc3)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)21-18(25)15-7-13(19)10-23(15)16(24)8-14-9-20-17-12(3)5-4-6-22(14)17/h4-6,9,11,13,15H,7-8,10,19H2,1-3H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: JDIFMZRDHGYRAA-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.133514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.231579
• LogD (pH = 7.4): -2.2868094
• Log P: -0.49759617
• Molar Refractivity: 96.0109 cm^3
• Polarizability: 36.6887 Å^3
• Polar Surface Area: 92.73 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: 0.15
• LOG S: -3.14
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 4