2-[3-(dimethylamino)propyl]-N-(furan-2-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 367285
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1)NCc1occc1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)C(=O)NCc2ccco2)CCC1=O)C
• InChI: InChI=1S/C20H32N4O3/c1-22(2)10-4-11-24-16-20(7-6-18(24)25)8-12-23(13-9-20)19(26)21-15-17-5-3-14-27-17/h3,5,14H,4,6-13,15-16H2,1-2H3,(H,21,26)
• InChIKey: QFZHKGKZAJEYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-N-(furan-2-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-N-(furan-2-ylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-[3-(dimethylamino)propyl]-N-(2-furylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.638186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.268661
• LogD (pH = 7.4): -1.8372191
• Log P: 0.0550617
• Molar Refractivity: 104.8828 cm^3
• Polarizability: 40.29676 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.78
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 6