(3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 504966
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H23NO3/c20-7-1-2-13-3-5-14(6-4-13)10-19-11-15-8-17(21)18(22)9-16(15)12-19/h3-6,15-18,20-22H,7-12H2/t15-,16+,17+,18-
• InChIKey: VCFPMETYJAPNSJ-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.225994
• LogD (pH = 7.4): -0.4926199
• Log P: 0.7206692
• Molar Refractivity: 83.9635 cm^3
• Polarizability: 33.241608 Å^3
• Polar Surface Area: 63.93 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: 0.75
• LOG S: -1.03
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4