9-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 428745
• Molecular Formular: C18H29N3O5S
• Molecular Mass: 399.50496
• Monoisotopic Mass: 399.18279204
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H29N3O5S/c1-14-17(15(2)26-19-14)27(23,24)21-10-7-18(8-11-21)6-5-16(22)20(13-18)9-4-12-25-3/h4-13H2,1-3H3
• InChIKey: ZMWIOONZESOWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.38036925
• LogD (pH = 7.4): -0.38036686
• Log P: -0.38036683
• Molar Refractivity: 102.2635 cm^3
• Polarizability: 39.627934 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.65
• LOG S: -2.67
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 5