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

• ChemBase ID: 657230
• Molecular Formular: C15H19N3O5S
• Molecular Mass: 353.39346
• Monoisotopic Mass: 353.10454172
• SMILES: S(=O)(=O)(N1CCC2(C(CC(=O)N2C)C(=O)O)CC1)c1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)S(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C15H19N3O5S/c1-17-13(19)9-12(14(20)21)15(17)4-7-18(8-5-15)24(22,23)11-3-2-6-16-10-11/h2-3,6,10,12H,4-5,7-9H2,1H3,(H,20,21)
• InChIKey: SNAHWFLJWMQNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4144614
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4849007
• LogD (pH = 7.4): -4.808003
• Log P: -1.4079196
• Molar Refractivity: 84.4455 cm^3
• Polarizability: 33.54576 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.08
• LOG S: -3.15
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 2