N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 382269
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: N1(Cc2ccccc2)CCC2(OC(CNC(=O)CCc3cc(c(cc3)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(CCC(=O)NCC2CCC3(O2)CCN(CC3)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C27H36N2O4/c1-31-24-10-8-21(18-25(24)32-2)9-11-26(30)28-19-23-12-13-27(33-23)14-16-29(17-15-27)20-22-6-4-3-5-7-22/h3-8,10,18,23H,9,11-17,19-20H2,1-2H3,(H,28,30)
• InChIKey: NMSRQEJAEYEZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.48919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2378752
• LogD (pH = 7.4): 1.948409
• Log P: 3.2505906
• Molar Refractivity: 129.8199 cm^3
• Polarizability: 50.866108 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.49
• LOG S: -5.17
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7