1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea

• ChemBase ID: 781457
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2CC3(OC2)CCCCC3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NS(=O)(=O)C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H27N3O4S/c1-13-6-7-14(21-26(2,23)24)10-16(13)20-17(22)19-15-11-18(25-12-15)8-4-3-5-9-18/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H2,19,20,22)
• InChIKey: UFORAJKQNCAMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• IUPAC Traditional name: 1-(5-methanesulfonamido-2-methylphenyl)-3-{1-oxaspiro[4.5]decan-3-yl}urea
• Synonyms: N-(4-methyl-3-{[(1-oxaspiro[4.5]dec-3-ylamino)carbonyl]amino}phenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026581
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6119014
• LogD (pH = 7.4): 1.611005
• Log P: 1.6119128
• Molar Refractivity: 100.7327 cm^3
• Polarizability: 39.26825 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -4.29
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 3