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

• ChemBase ID: 358556
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)O)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H25FN2O2/c1-11-6-12(2-5-17(11)20)13-7-14-3-4-15(8-13)22(14)19(24)18-9-16(23)10-21-18/h2,5-6,13-16,18,21,23H,3-4,7-10H2,1H3/t13-,14+,15-,16-,18+/m1/s1
• InChIKey: AAXPGXUTGQHHLM-DXWTWGPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5S)-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidin-3-ol
• Synonyms: (3R,5S)-5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2476004
• LogD (pH = 7.4): 0.11447057
• Log P: 1.8482146
• Molar Refractivity: 89.9224 cm^3
• Polarizability: 35.02946 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.03
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2