6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 339992
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(CC(C)(C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)CC(C)(C)C)NCc1cccs1
• InChI: InChI=1S/C18H28N2OS/c1-17(2,3)13-20-8-6-18(7-9-20)11-15(18)16(21)19-12-14-5-4-10-22-14/h4-5,10,15H,6-9,11-13H2,1-3H3,(H,19,21)
• InChIKey: HZINEHSMKSTCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2,2-dimethylpropyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,2-dimethylpropyl)-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.339174
• LogD (pH = 7.4): 0.8891052
• Log P: 3.0630124
• Molar Refractivity: 91.9552 cm^3
• Polarizability: 36.034714 Å^3
• Polar Surface Area: 32.34 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: 2.84
• LOG S: -3.06
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5