4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 852719
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-24-21-8-3-2-7-19(21)20(11-22(24)27)23(28)26-14-17-9-10-18(15-26)25(13-17)12-16-5-4-6-16/h2-3,7-8,11,16-18H,4-6,9-10,12-15H2,1H3/t17-,18-/m1/s1
• InChIKey: NTKNRNANHZSHPZ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylquinolin-2-one
• Synonyms: 4-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1175723
• LogD (pH = 7.4): 0.2538303
• Log P: 2.2350569
• Molar Refractivity: 110.4244 cm^3
• Polarizability: 42.474163 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3