2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline

• ChemBase ID: 705028
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O/c1-16-11-22(24-23-20(16)7-4-8-21(23)27-2)26-14-18-9-10-19(15-26)25(13-18)12-17-5-3-6-17/h4,7-8,11,17-19H,3,5-6,9-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: FUXRVINDKATGJO-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline
• IUPAC Traditional name: 2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-8-methoxy-4-methylquinoline
• Synonyms: 2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-8-methoxy-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3710259
• LogD (pH = 7.4): 2.3376935
• Log P: 4.831504
• Molar Refractivity: 110.6403 cm^3
• Polarizability: 43.847492 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -3.85
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4