1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one

• ChemBase ID: 393462
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C12(CN(C(=O)CC)CCOC2)OCCN(Cc2c(c3occc3)cccc2)C1
• Canonical SMILES: CCC(=O)N1CCOCC2(C1)OCCN(C2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-2-21(25)24-10-12-26-17-22(16-24)15-23(9-13-28-22)14-18-6-3-4-7-19(18)20-8-5-11-27-20/h3-8,11H,2,9-10,12-17H2,1H3
• InChIKey: UIDANMCFTJHWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• Synonyms: 4-[2-(2-furyl)benzyl]-11-propionyl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44998077
• LogD (pH = 7.4): 1.916811
• Log P: 2.1147242
• Molar Refractivity: 106.7538 cm^3
• Polarizability: 42.899876 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -5.51
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4