8-butyl-N-(4-fluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 678811
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCC)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)Nc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C20H28FN3O2/c1-2-3-12-23-14-20(11-9-18(23)25)10-4-13-24(15-20)19(26)22-17-7-5-16(21)6-8-17/h5-8H,2-4,9-15H2,1H3,(H,22,26)
• InChIKey: ODZRKWRPBDJTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-butyl-N-(4-fluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-butyl-N-(4-fluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-butyl-N-(4-fluorophenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8318143
• LogD (pH = 7.4): 2.8318143
• Log P: 2.8318145
• Molar Refractivity: 100.4892 cm^3
• Polarizability: 37.872414 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -4.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4