7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 327920
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N2O3S/c1-13-6-14(2)8-15(7-13)9-24-10-16(21)20-5-3-4-18(12-20)11-19-17(22)23-18/h6-8H,3-5,9-12H2,1-2H3,(H,19,22)
• InChIKey: CRCNAYMBVREXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{[(3,5-dimethylbenzyl)thio]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5371387
• LogD (pH = 7.4): 2.5371375
• Log P: 2.5371387
• Molar Refractivity: 95.6327 cm^3
• Polarizability: 37.00035 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.54
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4