3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide

• ChemBase ID: 358399
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: N1(C(=O)CC(C)C)CCC2(OC(CNC(=O)c3cc(c(cc3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CC(C)C
• InChI: InChI=1S/C23H34N2O5/c1-16(2)13-21(26)25-11-9-23(10-12-25)8-7-18(30-23)15-24-22(27)17-5-6-19(28-3)20(14-17)29-4/h5-6,14,16,18H,7-13,15H2,1-4H3,(H,24,27)
• InChIKey: AJFHUELFTVBXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}benzamide
• Synonyms: 3,4-dimethoxy-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.760401
• LogD (pH = 7.4): 1.7604015
• Log P: 1.7604015
• Molar Refractivity: 114.6026 cm^3
• Polarizability: 44.448418 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -5.45
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4