(3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 503841
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: N1(C(=O)Nc2cc(OCC=C)ccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C=CCOc1cccc(c1)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H22N2O2/c1-2-10-22-17-9-5-8-16(11-17)19-18(21)20-12-14-6-3-4-7-15(14)13-20/h2-5,8-9,11,14-15H,1,6-7,10,12-13H2,(H,19,21)/t14-,15+
• InChIKey: FXOXZWZXLVEXQL-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-[3-(prop-2-en-1-yloxy)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-[3-(allyloxy)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0975742
• LogD (pH = 7.4): 3.0975733
• Log P: 3.0975742
• Molar Refractivity: 90.0176 cm^3
• Polarizability: 33.493782 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -4.65
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4