8-(3-methylbutyl)-9-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 629979
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1sccc1)CCC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)NCc2cccs2)CCC1=O)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(2)7-11-22-14-20(9-6-18(22)24)8-4-10-23(15-20)19(25)21-13-17-5-3-12-26-17/h3,5,12,16H,4,6-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: XESFOYVWKKSARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methylbutyl)-9-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-(3-methylbutyl)-9-oxo-N-(thiophen-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-(3-methylbutyl)-9-oxo-N-(2-thienylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947287
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5959172
• LogD (pH = 7.4): 2.5959177
• Log P: 2.5959177
• Molar Refractivity: 104.7655 cm^3
• Polarizability: 40.55174 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.68
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5