(1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 485622
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ccc(c3)F)OC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(cc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)F
• InChI: InChI=1S/C19H25FN2O2/c1-24-18-7-5-16(20)8-15(18)11-21-10-14-4-6-17(12-21)22(19(14)23)9-13-2-3-13/h5,7-8,13-14,17H,2-4,6,9-12H2,1H3/t14-,17+/m0/s1
• InChIKey: UAXSLFCYPNBLLC-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-fluoro-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69924796
• LogD (pH = 7.4): 2.2103775
• Log P: 2.4379203
• Molar Refractivity: 90.767 cm^3
• Polarizability: 35.156353 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -3.77
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5