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

• ChemBase ID: 832039
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)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)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C20H29NO3/c22-18-9-15-12-21(13-16(15)10-19(18)23)11-14-5-1-4-8-20(14)24-17-6-2-3-7-17/h1,4-5,8,15-19,22-23H,2-3,6-7,9-13H2/t15-,16+,18+,19-
• InChIKey: RXLHUGWVGKAISO-XHVUQVIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8291031
• LogD (pH = 7.4): 0.8697229
• Log P: 2.2112055
• Molar Refractivity: 94.3921 cm^3
• Polarizability: 37.36077 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -2.37
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4