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

• ChemBase ID: 648359
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(=O)[nH]c4c(c3)ccc(c4)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C22H27N3O3/c1-28-19-7-5-15-8-17(21(26)23-20(15)9-19)12-24-11-16-4-6-18(13-24)25(22(16)27)10-14-2-3-14/h5,7-9,14,16,18H,2-4,6,10-13H2,1H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: PDCAAMQABYIQGZ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65642065
• LogD (pH = 7.4): 1.1066116
• Log P: 1.801244
• Molar Refractivity: 109.0877 cm^3
• Polarizability: 41.318768 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5