4-methyl-3-{10-oxo-3,9-diazaspiro[5.6]dodecane-3-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 429643
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(cc1)C)N
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H25N3O4S/c1-13-2-3-14(26(19,24)25)12-15(13)17(23)21-10-7-18(8-11-21)5-4-16(22)20-9-6-18/h2-3,12H,4-11H2,1H3,(H,20,22)(H2,19,24,25)
• InChIKey: XUJGDKPZXVGZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{10-oxo-3,9-diazaspiro[5.6]dodecane-3-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-{10-oxo-3,9-diazaspiro[5.6]dodecane-3-carbonyl}benzenesulfonamide
• Synonyms: 4-methyl-3-[(10-oxo-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34021074
• LogD (pH = 7.4): 0.3395936
• Log P: 0.34021887
• Molar Refractivity: 99.1493 cm^3
• Polarizability: 38.429043 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -2.23
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 2