4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 509527
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)cccc3)[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-21-11-19(18-8-4-5-9-20(18)23-21)22(27)25-14-16-10-17(25)13-24(16)12-15-6-2-1-3-7-15/h1-9,11,16-17H,10,12-14H2,(H,23,26)/t16-,17-/m0/s1
• InChIKey: GQGDOYZTZRJTED-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.9100031
• Log P: 2.3082006
• Molar Refractivity: 105.7935 cm^3
• Polarizability: 39.90635 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.376738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24375488

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -3.23
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1