(3aR,7aS)-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 855584
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: C1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H23NO2/c1-22-17-8-6-16(7-9-17)19(10-11-19)18(21)20-12-14-4-2-3-5-15(14)13-20/h2-3,6-9,14-15H,4-5,10-13H2,1H3/t14-,15+
• InChIKey: OMJBPOGUDCEJQO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9282398
• LogD (pH = 7.4): 2.9282398
• Log P: 2.9282398
• Molar Refractivity: 87.7183 cm^3
• Polarizability: 33.723446 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.33
• LOG S: -4.21
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3