1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 788401
• Molecular Formular: C18H24N2O5S
• Molecular Mass: 380.45856
• Monoisotopic Mass: 380.14059288
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)Cc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-4-3-5-14(10-13)12-26(24,25)20-8-6-18(7-9-20)15(17(22)23)11-16(21)19(18)2/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: FBMRFZVDRCUUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-[(3-methylphenyl)methanesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-8-[(3-methylbenzyl)sulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7977364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.619076
• LogD (pH = 7.4): -3.1781123
• Log P: 0.08531045
• Molar Refractivity: 96.231 cm^3
• Polarizability: 38.00345 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.37
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3