7-methyl-3-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 738021
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H25N5O/c1-15-2-4-17-9-18(22(28)25-20(17)8-15)13-26-11-16-3-5-19(26)14-27(12-16)21-10-23-6-7-24-21/h2,4,6-10,16,19H,3,5,11-14H2,1H3,(H,25,28)/t16-,19-/m1/s1
• InChIKey: CZJBFQGKZLWVJG-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methyl-3-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-methyl-3-{[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3149317
• LogD (pH = 7.4): 1.9892814
• Log P: 2.4015281
• Molar Refractivity: 112.5487 cm^3
• Polarizability: 41.65777 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.44
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3