1-{4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 562501
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)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)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21NO2/c1-12-3-4-16-10-19(11-17(16)9-12)18(21)15-7-5-14(6-8-15)13(2)20/h3,5-8,16-17H,4,9-11H2,1-2H3/t16-,17+/m1/s1
• InChIKey: RAFHSPUQDPKUBI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.865091
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2714798
• LogD (pH = 7.4): 2.2714798
• Log P: 2.2714798
• Molar Refractivity: 84.6152 cm^3
• Polarizability: 31.768206 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.5
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2