3-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 593986
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: C1(=O)N(CCNC2CCC3(CC2)CCNCC3)CCO1
• Canonical SMILES: O=C1OCCN1CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H27N3O2/c19-14-18(11-12-20-14)10-9-17-13-1-3-15(4-2-13)5-7-16-8-6-15/h13,16-17H,1-12H2
• InChIKey: PMFPLXJPBXASLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.70154
• LogD (pH = 7.4): -4.5033813
• Log P: 0.7468191
• Molar Refractivity: 77.9064 cm^3
• Polarizability: 31.127426 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -1.06
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4