(3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 440238
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: N1(C(=O)Nc2c(Oc3ccc(F)cc3)cccc2)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Nc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O4/c22-15-5-7-16(8-6-15)28-20-4-2-1-3-17(20)23-21(27)24-11-13-9-18(25)19(26)10-14(13)12-24/h1-8,13-14,18-19,25-26H,9-12H2,(H,23,27)/t13-,14+,18+,19-
• InChIKey: POWZKRLPZNPWST-BZUPMSHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,5R,6S,7aS)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxy-octahydroisoindole-2-carboxamide
• Synonyms: (3aR*,5R*,6S*,7aS*)-N-[2-(4-fluorophenoxy)phenyl]-5,6-dihydroxyoctahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.759254
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.067284
• LogD (pH = 7.4): 2.0672662
• Log P: 2.0672843
• Molar Refractivity: 102.7633 cm^3
• Polarizability: 39.05111 Å^3
• Polar Surface Area: 82.03 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 3
• Log P: 2.26
• LOG S: -3.95
• Polar Surface Area: 82.03 Å^2