2-butyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 369566
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)S(=O)(=O)c2cnoc2C)CCC1=O
• InChI: InChI=1S/C17H27N3O4S/c1-3-4-9-19-12-17(8-6-16(19)21)7-5-10-20(13-17)25(22,23)15-11-18-24-14(15)2/h11H,3-10,12-13H2,1-2H3
• InChIKey: UNIJDTLCOKTNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-(5-methyl-1,2-oxazol-4-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(5-methyl-4-isoxazolyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95508486
• LogD (pH = 7.4): 0.9550853
• Log P: 0.9550853
• Molar Refractivity: 95.4827 cm^3
• Polarizability: 37.139133 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -3.36
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4