(1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 686399
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C1(=O)N[C@@H]2CN(Cc3nc4c(nc3C)cccc4)C[C@H]1CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H22N4O/c1-12-17(21-16-8-3-2-7-15(16)19-12)11-22-9-13-5-4-6-14(10-22)20-18(13)23/h2-3,7-8,13-14H,4-6,9-11H2,1H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: POFYCAXFXZQHJA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3-methylquinoxalin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8683377
• LogD (pH = 7.4): 0.8677473
• Log P: 1.4318795
• Molar Refractivity: 87.3114 cm^3
• Polarizability: 35.678093 Å^3
• Polar Surface Area: 58.12 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: 0.62
• LOG S: -1.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2