2-{6-azaspiro[2.5]octane-1-carbonyl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 712750
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: C1(C(=O)N2Cc3c(C2)cccc3)C2(C1)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H20N2O/c19-15(14-9-16(14)5-7-17-8-6-16)18-10-12-3-1-2-4-13(12)11-18/h1-4,14,17H,5-11H2
• InChIKey: OTVANHIWCQWDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-azaspiro[2.5]octane-1-carbonyl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{6-azaspiro[2.5]octane-1-carbonyl}-1,3-dihydroisoindole
• Synonyms: 2-(6-azaspiro[2.5]oct-1-ylcarbonyl)isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1004167
• LogD (pH = 7.4): -1.4145015
• Log P: 1.1196824
• Molar Refractivity: 75.0796 cm^3
• Polarizability: 29.288265 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.44
• LOG S: -2.3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1