4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylbenzene-1-sulfonamide

• ChemBase ID: 820876
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC3(C(=O)NCCC3)CC2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C18H25N3O4S/c1-2-10-20-26(24,25)15-6-4-14(5-7-15)16(22)21-12-9-18(13-21)8-3-11-19-17(18)23/h4-7,20H,2-3,8-13H2,1H3,(H,19,23)
• InChIKey: WAKRVKVGPPVULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}-N-propylbenzenesulfonamide
• Synonyms: 4-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70849264
• LogD (pH = 7.4): 0.7072706
• Log P: 0.70850843
• Molar Refractivity: 98.9732 cm^3
• Polarizability: 38.50235 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -3.04
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4