2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 340423
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCC1CCC2(O1)CCN(CC2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O5/c31-23(18-30-25(33)21-8-4-5-9-22(21)26(30)34)28-17-20-10-11-27(35-20)12-14-29(15-13-27)24(32)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2,(H,28,31)
• InChIKey: BVVOGZYJKSYCKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N-{[8-(2-phenylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{[8-(phenylacetyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2422138
• LogD (pH = 7.4): 1.2422138
• Log P: 1.2422138
• Molar Refractivity: 129.6035 cm^3
• Polarizability: 49.347553 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -5.83
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 6