(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(morpholine-2-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 760528
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: N1(C(=O)C2OCCNC2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)C1CNCCO1
• InChI: InChI=1S/C19H25FN2O2/c1-12-8-13(2-5-17(12)20)14-9-15-3-4-16(10-14)22(15)19(23)18-11-21-6-7-24-18/h2,5,8,14-16,18,21H,3-4,6-7,9-11H2,1H3/t14-,15+,16-,18?
• InChIKey: CEOSQQNGUXWBNR-NUDRIIIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(morpholine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-(morpholine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(morpholin-2-ylcarbonyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.934336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1782952
• LogD (pH = 7.4): 1.8746845
• Log P: 2.3716142
• Molar Refractivity: 90.138 cm^3
• Polarizability: 35.100475 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.44
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2