(2S)-1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-amino-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 573112
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)[C@H](Cc2ccc(cc2)O)N)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)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C17H24N2O4/c18-14(5-10-1-3-13(20)4-2-10)17(23)19-8-11-6-15(21)16(22)7-12(11)9-19/h1-4,11-12,14-16,20-22H,5-9,18H2/t11-,12+,14-,15-,16-/m0/s1
• InChIKey: MDLMOAHTUNUTJC-URLPEUOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-amino-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: (2S)-1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-amino-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: (3aR,5S,6S,7aS)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518376
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.8960187
• LogD (pH = 7.4): -1.205982
• Log P: -0.64611226
• Molar Refractivity: 85.6278 cm^3
• Polarizability: 33.72726 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.42
• LOG S: -1.91
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3