N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide

• ChemBase ID: 412856
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: C(=O)(NCC1OC2(CCN(Cc3ccc(cc3)OCCO)CC2)CC1)c1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C25H32N2O4/c28-16-17-30-22-8-6-20(7-9-22)19-27-14-12-25(13-15-27)11-10-23(31-25)18-26-24(29)21-4-2-1-3-5-21/h1-9,23,28H,10-19H2,(H,26,29)
• InChIKey: NBMZMQXMFFIKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• IUPAC Traditional name: N-[(8-{[4-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]benzamide
• Synonyms: N-({8-[4-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6339984
• LogD (pH = 7.4): 1.1048293
• Log P: 2.2934258
• Molar Refractivity: 120.9966 cm^3
• Polarizability: 46.90635 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -5.08
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 8