4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 471173
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C)c2)c(c(cc3)C)C)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2C[C@@H]3C[C@@H]2CC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H24N4O/c1-13-4-7-18-19(22(27)26-11-15-5-6-17(26)8-15)9-20(24-21(18)14(13)2)16-10-23-25(3)12-16/h4,7,9-10,12,15,17H,5-6,8,11H2,1-3H3/t15-,17-/m0/s1
• InChIKey: WBMUYFLIMWVCGG-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• Synonyms: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7181273
• LogD (pH = 7.4): 3.7182431
• Log P: 3.7182446
• Molar Refractivity: 117.1533 cm^3
• Polarizability: 42.46659 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.55
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2