(1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 713707
• Molecular Formular: C23H32FN3O
• Molecular Mass: 385.5180832
• Monoisotopic Mass: 385.25294088
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(c2c(cc(cc2)F)C)CC1)CC1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H32FN3O/c1-16-12-19(24)5-7-22(16)25-10-8-20(9-11-25)26-14-18-4-6-21(15-26)27(23(18)28)13-17-2-3-17/h5,7,12,17-18,20-21H,2-4,6,8-11,13-15H2,1H3/t18-,21+/m0/s1
• InChIKey: PMRSKKKMYQNYPR-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.082811214
• LogD (pH = 7.4): 1.6652204
• Log P: 3.3024662
• Molar Refractivity: 110.682 cm^3
• Polarizability: 42.171135 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -5.01
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4