2-(4-methylbenzenesulfonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 414086
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cnccc3)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3S/c1-17-5-7-19(8-6-17)28(26,27)24-13-10-21(16-24)9-3-12-23(20(21)25)15-18-4-2-11-22-14-18/h2,4-8,11,14H,3,9-10,12-13,15-16H2,1H3
• InChIKey: NDBQJQUNXGDAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(4-methylbenzenesulfonyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(4-methylphenyl)sulfonyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9264853
• LogD (pH = 7.4): 1.9977502
• Log P: 1.9987599
• Molar Refractivity: 108.1191 cm^3
• Polarizability: 42.39137 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -2.73
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3