N-(2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)methanesulfonamide

• ChemBase ID: 353985
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(NCC(=O)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1)C
• Canonical SMILES: O=C1CC2(CN1Cc1ccccc1)CCN(CC2)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O4S/c1-26(24,25)19-12-17(23)20-9-7-18(8-10-20)11-16(22)21(14-18)13-15-5-3-2-4-6-15/h2-6,19H,7-14H2,1H3
• InChIKey: RZIOUQTUSSPDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{2-benzyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)methanesulfonamide
• Synonyms: N-[2-(2-benzyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.028746
• LogD (pH = 7.4): -1.0297629
• Log P: -1.0287328
• Molar Refractivity: 97.8375 cm^3
• Polarizability: 38.747673 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.55
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4