(1R,5R)-6-(cyclobutylmethyl)-3-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 659728
• Molecular Formular: C19H24F2N2O
• Molecular Mass: 334.4034664
• Monoisotopic Mass: 334.18566984
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc(c1F)F)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H24F2N2O/c20-17-6-2-5-16(18(17)21)19(24)23-11-14-7-8-15(12-23)22(10-14)9-13-3-1-4-13/h2,5-6,13-15H,1,3-4,7-12H2/t14-,15-/m1/s1
• InChIKey: JORZAKPWRRXQID-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.031893566
• LogD (pH = 7.4): 1.5314729
• Log P: 3.1989937
• Molar Refractivity: 89.7771 cm^3
• Polarizability: 33.951965 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.4
• LOG S: -3.69
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3