N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase ID: 470174
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: c1(oc(cc1)CN1CCC2(OC(CNC(=O)C)CC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O3/c1-16(26)24-14-19-7-8-22(28-19)9-11-25(12-10-22)15-20-5-6-21(27-20)17-3-2-4-18(23)13-17/h2-6,13,19H,7-12,14-15H2,1H3,(H,24,26)
• InChIKey: GIYLTOOZMOUNFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(8-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• Synonyms: N-[(8-{[5-(3-chlorophenyl)-2-furyl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.44961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60393983
• LogD (pH = 7.4): 1.0503799
• Log P: 2.5185425
• Molar Refractivity: 109.78 cm^3
• Polarizability: 44.071228 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.19
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5