N-(4-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase ID: 505439
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2ccc(NS(=O)(=O)CC)cc2)CC1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-3-26(24,25)19-15-7-5-14(6-8-15)16(22)21-12-10-18(13-21)9-4-11-20(2)17(18)23/h5-8,19H,3-4,9-13H2,1-2H3
• InChIKey: XMPLJQCOZLYYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.193493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1052053
• LogD (pH = 7.4): 0.0991483
• Log P: 0.10528364
• Molar Refractivity: 99.0983 cm^3
• Polarizability: 38.53233 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.45
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3