8-(2-methoxyethyl)-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 786448
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: N1(C(=O)NCCc2sccc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)NCCc2cccs2)CCC1=O
• InChI: InChI=1S/C19H29N3O3S/c1-25-12-11-21-14-19(8-5-17(21)23)7-3-10-22(15-19)18(24)20-9-6-16-4-2-13-26-16/h2,4,13H,3,5-12,14-15H2,1H3,(H,20,24)
• InChIKey: SNOSBOCJKBMIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methoxyethyl)-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-(2-methoxyethyl)-9-oxo-N-[2-(thiophen-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-(2-methoxyethyl)-9-oxo-N-[2-(2-thienyl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2266847
• LogD (pH = 7.4): 1.2266853
• Log P: 1.2266853
• Molar Refractivity: 102.2522 cm^3
• Polarizability: 39.43282 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.68
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6