1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(azocan-1-yl)propan-1-one

• ChemBase ID: 637112
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: N1(C(=O)CCN2CCCCCCC2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCN1CCCCCCC1
• InChI: InChI=1S/C18H30N2O/c21-18(10-13-19-11-6-2-1-3-7-12-19)20-14-16-8-4-5-9-17(16)15-20/h4-5,16-17H,1-3,6-15H2/t16-,17+
• InChIKey: DOVNRTWHRJBWLE-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(azocan-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(azocan-1-yl)propan-1-one
• Synonyms: (3aR*,7aS*)-2-(3-azocan-1-ylpropanoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9769374
• LogD (pH = 7.4): -0.078853115
• Log P: 2.4843113
• Molar Refractivity: 88.7323 cm^3
• Polarizability: 34.197254 Å^3
• Polar Surface Area: 23.55 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: 3.51
• LOG S: -4.32
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3