N-(furan-2-ylmethyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 690477
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1occc1)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)NCc2ccco2)CCC1=O)C
• InChI: InChI=1S/C20H31N3O3/c1-16(2)7-11-22-14-20(9-6-18(22)24)8-4-10-23(15-20)19(25)21-13-17-5-3-12-26-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: AQTPOZLOHVPGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: N-(2-furylmethyl)-8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7432826
• LogD (pH = 7.4): 1.743283
• Log P: 1.743283
• Molar Refractivity: 100.2665 cm^3
• Polarizability: 38.76769 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5