N-(2H-1,3-benzodioxol-5-yl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 764369
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)Nc2ccc3c(c2)OCO3)CCC1=O
• InChI: InChI=1S/C21H29N3O5/c1-27-12-2-9-24-14-21(6-5-19(24)25)7-10-23(11-8-21)20(26)22-16-3-4-17-18(13-16)29-15-28-17/h3-4,13H,2,5-12,14-15H2,1H3,(H,22,26)
• InChIKey: QUNFNROGZGXOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84552354
• LogD (pH = 7.4): 0.8455235
• Log P: 0.84552383
• Molar Refractivity: 108.229 cm^3
• Polarizability: 41.407738 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.46
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5