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

• ChemBase ID: 451230
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[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)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C18H24N2O2/c1-19-15(6-12-4-2-3-5-16(12)19)11-20-9-13-7-17(21)18(22)8-14(13)10-20/h2-6,13-14,17-18,21-22H,7-11H2,1H3/t13-,14+,17-,18-/m0/s1
• InChIKey: DHDIZVAXYKIYOG-DACLVMHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3304586
• LogD (pH = 7.4): 0.44276708
• Log P: 1.2566142
• Molar Refractivity: 87.3764 cm^3
• Polarizability: 35.187813 Å^3
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -1.21
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 2