(3aR,5R,6S,7aS)-2-[(1-ethyl-1H-indol-4-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 740000
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1(Cc2c3ccn(c3ccc2)CC)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H26N2O2/c1-2-21-7-6-16-13(4-3-5-17(16)21)10-20-11-14-8-18(22)19(23)9-15(14)12-20/h3-7,14-15,18-19,22-23H,2,8-12H2,1H3/t14-,15+,18+,19-
• InChIKey: IGKNRLTZDRGVIP-DJDHSFSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(1-ethyl-1H-indol-4-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(1-ethylindol-4-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(1-ethyl-1H-indol-4-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1816077
• LogD (pH = 7.4): 0.5697076
• Log P: 1.693421
• Molar Refractivity: 92.2475 cm^3
• Polarizability: 37.03258 Å^3
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.5
• LOG S: -1.77
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 3