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

• ChemBase ID: 661844
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)Nc2cc(OCc3ccccc3)ccc2)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)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-20-9-16-12-24(13-17(16)10-21(20)26)22(27)23-18-7-4-8-19(11-18)28-14-15-5-2-1-3-6-15/h1-8,11,16-17,20-21,25-26H,9-10,12-14H2,(H,23,27)/t16-,17+,20+,21-
• InChIKey: KMNWEGQLZHLNNH-BTYSMDAFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.991097
• LogD (pH = 7.4): 1.9910959
• Log P: 1.9910971
• Molar Refractivity: 107.3819 cm^3
• Polarizability: 41.12817 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4