7-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-indole

• ChemBase ID: 688142
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(C(=O)c2c3[nH]ccc3ccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C18H20N2O/c1-12-5-6-14-10-20(11-15(14)9-12)18(21)16-4-2-3-13-7-8-19-17(13)16/h2-5,7-8,14-15,19H,6,9-11H2,1H3/t14-,15+/m1/s1
• InChIKey: NSTZQTLIYQFBLS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-indole
• IUPAC Traditional name: 7-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1H-indole
• Synonyms: 7-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859823
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8125944
• LogD (pH = 7.4): 2.8125944
• Log P: 2.8125944
• Molar Refractivity: 85.2989 cm^3
• Polarizability: 33.279446 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.66
• LOG S: -3.52
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1