7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 450758
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C1O[C@]2(C([C@@]1(CC2)C(=O)N1CCn2c(C1)ncc2C(=O)N)(C)C)C
• InChI: InChI=1S/C17H22N4O4/c1-15(2)16(3)4-5-17(15,14(24)25-16)13(23)20-6-7-21-10(12(18)22)8-19-11(21)9-20/h8H,4-7,9H2,1-3H3,(H2,18,22)/t16-,17+/m1/s1
• InChIKey: ZZYPXMZSLATMOW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39156747
• LogD (pH = 7.4): -0.36340407
• Log P: -0.3630307
• Molar Refractivity: 87.5419 cm^3
• Polarizability: 33.827667 Å^3
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.76
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 2