N-({8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase ID: 333018
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC2(OC(CNC(=O)c3ccccc3)CC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C25H30N2O5/c1-29-21-13-18(14-22-23(21)31-17-30-22)16-27-11-9-25(10-12-27)8-7-20(32-25)15-26-24(28)19-5-3-2-4-6-19/h2-6,13-14,20H,7-12,15-17H2,1H3,(H,26,28)
• InChIKey: JYFDIAYHYJNYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC Traditional name: N-({8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• Synonyms: N-({8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.973201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10914104
• LogD (pH = 7.4): 1.6627269
• Log P: 2.6067615
• Molar Refractivity: 120.4712 cm^3
• Polarizability: 46.920948 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -4.76
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5