2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide

• ChemBase ID: 737842
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OCC(=O)N(C)C)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-4-23-15-20(27-19(23)25)9-11-22(12-10-20)13-16-7-5-6-8-17(16)26-14-18(24)21(2)3/h5-8H,4,9-15H2,1-3H3
• InChIKey: CNXSNPDZIAQZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide
• Synonyms: 2-{2-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.648508
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6646595
• LogD (pH = 7.4): 0.10482558
• Log P: 0.85740745
• Molar Refractivity: 102.7792 cm^3
• Polarizability: 39.979176 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -2.71
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6