4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 427390
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(C(=O)c2c3c(nc(c4c[nH]nc4)c2)c(cc(c3)C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H22N4O/c1-12-5-13(2)20-17(6-12)18(8-19(24-20)15-9-22-23-10-15)21(26)25-11-14-3-4-16(25)7-14/h5-6,8-10,14,16H,3-4,7,11H2,1-2H3,(H,22,23)/t14-,16-/m0/s1
• InChIKey: YOGAFUWGHZWKAZ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.492482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.594472
• LogD (pH = 7.4): 3.5945637
• Log P: 3.5945685
• Molar Refractivity: 101.9373 cm^3
• Polarizability: 40.703587 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.47
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2