N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide

• ChemBase ID: 412746
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N(CC(=O)N1CC2(C(=O)NC(=O)C2)CC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C17H21N3O5S/c1-12-4-3-5-13(8-12)20(26(2,24)25)10-15(22)19-7-6-17(11-19)9-14(21)18-16(17)23/h3-5,8H,6-7,9-11H2,1-2H3,(H,18,21,23)
• InChIKey: UUABSDAXWBWGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-oxoethyl)-N-(3-methylphenyl)methanesulfonamide
• Synonyms: N-[2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-2-oxoethyl]-N-(3-methylphenyl)methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9283332
• LogD (pH = 7.4): -0.9291585
• Log P: -0.9283227
• Molar Refractivity: 93.518 cm^3
• Polarizability: 36.963486 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.31
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 3