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

• ChemBase ID: 855555
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCc1sccc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NCCc1cccs1
• InChI: InChI=1S/C19H27N3O2S/c23-17-6-9-19(14-22(17)15-4-5-15)8-2-11-21(13-19)18(24)20-10-7-16-3-1-12-25-16/h1,3,12,15H,2,4-11,13-14H2,(H,20,24)
• InChIKey: XCWAYCWSJYPIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.85

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.293391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7392247
• LogD (pH = 7.4): 1.7392254
• Log P: 1.7392254
• Molar Refractivity: 98.4199 cm^3
• Polarizability: 37.994373 Å^3
• Polar Surface Area: 52.65 Å^2