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

• ChemBase ID: 351316
• 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)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-15-5-8-21-19(9-15)20(10-22(27)24-21)23(28)26-13-17-6-7-18(14-26)25(12-17)11-16-3-2-4-16/h5,8-10,16-18H,2-4,6-7,11-14H2,1H3,(H,24,27)/t17-,18-/m1/s1
• InChIKey: FTFAAFJIRKMJDO-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46914843
• LogD (pH = 7.4): 0.90009415
• Log P: 2.884412
• Molar Refractivity: 112.3497 cm^3
• Polarizability: 42.397026 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.51
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3