N-(2H-1,3-benzodioxol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 530898
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O5/c1-13(23)20-11-15-4-5-19(27-15)6-8-22(9-7-19)18(24)21-14-2-3-16-17(10-14)26-12-25-16/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: NBVKSSLWTVNGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(acetamidomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-[(acetylamino)methyl]-N-1,3-benzodioxol-5-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4816475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32037833
• LogD (pH = 7.4): 0.32037804
• Log P: 0.3203784
• Molar Refractivity: 98.1279 cm^3
• Polarizability: 37.745106 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.25
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3