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

• ChemBase ID: 565677
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: N1(C(=O)COc2c(C(CC)C)cccc2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C20H29NO4/c1-3-13(2)16-6-4-5-7-19(16)25-12-20(24)21-10-14-8-17(22)18(23)9-15(14)11-21/h4-7,13-15,17-18,22-23H,3,8-12H2,1-2H3/t13?,14-,15+,17+,18-
• InChIKey: KCUNSOAKHQJSML-PAWVMJLUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7230777
• LogD (pH = 7.4): 1.7230774
• Log P: 1.7230777
• Molar Refractivity: 95.9282 cm^3
• Polarizability: 37.70606 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.48
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5