9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 527547
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)cc1)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-19-13-18(8-7-16(19)21)9-11-20(12-10-18)17(22)14-3-5-15(6-4-14)25(2,23)24/h3-6H,7-13H2,1-2H3
• InChIKey: FCDOQCHDUBXNLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-methanesulfonylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[4-(methylsulfonyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.669691
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0039100903
• LogD (pH = 7.4): -0.003909876
• Log P: -0.0039098733
• Molar Refractivity: 96.0955 cm^3
• Polarizability: 37.35006 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.63
• LOG S: -2.63
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2