N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide

• ChemBase ID: 346357
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(OCCO)ccc3)CC2)CC1)C1OCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H34N2O5/c26-12-14-28-19-4-1-3-18(15-19)17-25-10-8-23(9-11-25)7-6-20(30-23)16-24-22(27)21-5-2-13-29-21/h1,3-4,15,20-21,26H,2,5-14,16-17H2,(H,24,27)
• InChIKey: LVPWTIMEPDYLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• Synonyms: N-({8-[3-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9996554
• LogD (pH = 7.4): -0.24993105
• Log P: 0.88288367
• Molar Refractivity: 114.0658 cm^3
• Polarizability: 44.87795 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -3.15
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8