8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 438047
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)S(=O)(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)
• InChIKey: ULXWWFHNJYBZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[(3-methylphenyl)methanesulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(3-methylbenzyl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3213431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4705555
• LogD (pH = 7.4): -1.4706166
• Log P: -1.4705415
• Molar Refractivity: 91.1087 cm^3
• Polarizability: 36.430916 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -5.15
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3