1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 331662
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: N1(C(=O)C(c2c(F)cccc2)N(C)C)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C18H25FN2O3/c1-20(2)17(13-5-3-4-6-14(13)19)18(24)21-9-11-7-15(22)16(23)8-12(11)10-21/h3-6,11-12,15-17,22-23H,7-10H2,1-2H3/t11-,12+,15+,16-,17?
• InChIKey: GCQNXJMBCOJBPR-PZRRSQMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(dimethylamino)(2-fluorophenyl)acetyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38514605
• LogD (pH = 7.4): 0.45323518
• Log P: 0.48722604
• Molar Refractivity: 89.1776 cm^3
• Polarizability: 34.632545 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.43
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3