(3aR,5R,6S,7aS)-2-(1H-indol-7-ylmethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 623294
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(Cc2c3[nH]ccc3ccc2)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)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H22N2O2/c20-15-6-13-9-19(10-14(13)7-16(15)21)8-12-3-1-2-11-4-5-18-17(11)12/h1-5,13-16,18,20-21H,6-10H2/t13-,14+,15+,16-
• InChIKey: JXKLQAQIZKRHAI-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(1H-indol-7-ylmethyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(1H-indol-7-ylmethyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(1H-indol-7-ylmethyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.894668
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7852243
• LogD (pH = 7.4): -0.03901672
• Log P: 1.112937
• Molar Refractivity: 82.6022 cm^3
• Polarizability: 33.4251 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.57
• LOG S: -0.77
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 2