(1R,5S,6R)-3-(2,3-dihydroxypropyl)-N-[2-(3-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 485712
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1cc(F)ccc1)CN(C2)CC(O)CO
• Canonical SMILES: OCC(CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCCc1cccc(c1)F)O
• InChI: InChI=1S/C17H23FN2O3/c18-12-3-1-2-11(6-12)4-5-19-17(23)16-14-8-20(9-15(14)16)7-13(22)10-21/h1-3,6,13-16,21-22H,4-5,7-10H2,(H,19,23)/t13?,14-,15+,16+
• InChIKey: UUPIHNSLYZVDLF-LMRGQGDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(2,3-dihydroxypropyl)-N-[2-(3-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-(2,3-dihydroxypropyl)-N-[2-(3-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-(2,3-dihydroxypropyl)-N-[2-(3-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1297674
• LogD (pH = 7.4): -1.4231277
• Log P: -0.10750471
• Molar Refractivity: 84.8667 cm^3
• Polarizability: 32.803974 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.28
• LOG S: -2.62
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7