N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 834217
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1C(C(=O)NCCCc2c(OCCC)cccc2)CC2(C1)CCNCC2
• Canonical SMILES: CCCOc1ccccc1CCCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C21H33N3O2/c1-2-14-26-19-8-4-3-6-17(19)7-5-11-23-20(25)18-15-21(16-24-18)9-12-22-13-10-21/h3-4,6,8,18,22,24H,2,5,7,9-16H2,1H3,(H,23,25)
• InChIKey: OLAVUSCADFQEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[3-(2-propoxyphenyl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.696196
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.338802
• LogD (pH = 7.4): -3.04933
• Log P: 2.1019835
• Molar Refractivity: 104.5875 cm^3
• Polarizability: 41.435146 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.23
• LOG S: -3.73
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 8