3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 586774
• Molecular Formular: C18H23FN2O
• Molecular Mass: 302.3864232
• Monoisotopic Mass: 302.17944159
• SMILES: N1(C[C@H]2[C@@H](C1)CC=CC2)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H23FN2O/c19-17-7-5-14(6-8-17)11-20-18(22)9-10-21-12-15-3-1-2-4-16(15)13-21/h1-2,5-8,15-16H,3-4,9-13H2,(H,20,22)/t15-,16+
• InChIKey: LRTDYRXMISMAGT-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0984944
• LogD (pH = 7.4): -0.5434846
• Log P: 2.3883069
• Molar Refractivity: 87.3206 cm^3
• Polarizability: 33.10892 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -3.89
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5