2-(thiophen-3-ylmethyl)-9-oxa-2-azaspiro[5.5]undecane

• ChemBase ID: 489922
• Molecular Formular: C14H21NOS
• Molecular Mass: 251.38764
• Monoisotopic Mass: 251.1343853
• SMILES: N1(Cc2cscc2)CC2(CCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)CCCN(C2)Cc1cscc1
• InChI: InChI=1S/C14H21NOS/c1-3-14(4-7-16-8-5-14)12-15(6-1)10-13-2-9-17-11-13/h2,9,11H,1,3-8,10,12H2
• InChIKey: KVVWQZQDUGIQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-ylmethyl)-9-oxa-2-azaspiro[5.5]undecane
• IUPAC Traditional name: 2-(thiophen-3-ylmethyl)-9-oxa-2-azaspiro[5.5]undecane
• Synonyms: 2-(3-thienylmethyl)-9-oxa-2-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84218425
• LogD (pH = 7.4): 0.6169906
• Log P: 2.465908
• Molar Refractivity: 72.2675 cm^3
• Polarizability: 28.148737 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.35
• LOG S: -2.03
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2