2-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 450768
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: C12(C(=O)NCCC2)CN(c2ncc(CS(=O)(=O)C)cc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C15H21N3O3S/c1-22(20,21)10-12-3-4-13(17-9-12)18-8-6-15(11-18)5-2-7-16-14(15)19/h3-4,9H,2,5-8,10-11H2,1H3,(H,16,19)
• InChIKey: DNFPNUQBIDYUSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{5-[(methylsulfonyl)methyl]-2-pyridinyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.945682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84354705
• LogD (pH = 7.4): -0.23096012
• Log P: -0.21124747
• Molar Refractivity: 85.364 cm^3
• Polarizability: 32.951813 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.74
• LOG S: -1.38
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3