3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 624599
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-21-19(11-16-3-1-2-4-20(16)23-21)22(27)25-13-15-5-6-18(25)14-24(12-15)17-7-9-28-10-8-17/h1-4,11,15,17-18H,5-10,12-14H2,(H,23,26)/t15-,18+/m0/s1
• InChIKey: KOBMKZXNYBWBET-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-quinolin-2-one
• Synonyms: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1290069
• LogD (pH = 7.4): -0.7138761
• Log P: 1.2031868
• Molar Refractivity: 109.3161 cm^3
• Polarizability: 41.334545 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: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.47
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2