(1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 327739
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(Cc2c(nc3c(c2)ccc(c3)OC)O)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C)O
• InChI: InChI=1S/C19H23N3O3/c1-21-11-15-5-4-14(8-18(21)23)22(15)10-13-7-12-3-6-16(25-2)9-17(12)20-19(13)24/h3,6-7,9,14-15H,4-5,8,10-11H2,1-2H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: OOCQZNUURASZAP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2-hydroxy-7-methoxyquinolin-3-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.908985 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.685821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4650435
• LogD (pH = 7.4): -0.16400388
• Log P: 1.72844
• Molar Refractivity: 94.5916 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.02