2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 568991
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-14-5-3-6-15(11-14)12-18-9-4-7-17(16(18)20)8-10-19(13-17)23(2,21)22/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: DNZJZRQXXHRWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methylbenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1019061
• LogD (pH = 7.4): 1.1019062
• Log P: 1.1019062
• Molar Refractivity: 90.127 cm^3
• Polarizability: 35.581676 Å^3
• Polar Surface Area: 57.69 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: 1.66
• LOG S: -2.61
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2