3-(naphthalene-2-sulfonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 347650
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCC(=O)NCC2)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N2O3S/c23-19-7-8-20(9-12-21-19)10-13-22(14-11-20)26(24,25)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15H,7-14H2,(H,21,23)
• InChIKey: ZJHFDPYYJJKJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalene-2-sulfonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(naphthalene-2-sulfonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(2-naphthylsulfonyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9656339
• LogD (pH = 7.4): 1.9656339
• Log P: 1.965634
• Molar Refractivity: 101.4799 cm^3
• Polarizability: 41.26889 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.58
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1