5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 848519
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(=O)N
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H27N5O3/c19-16(25)17-20-14(26-21-17)10-22-9-3-7-18(11-22)8-6-15(24)23(12-18)13-4-1-2-5-13/h13H,1-12H2,(H2,19,25)
• InChIKey: JLCLWBXGCVZRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2028436
• LogD (pH = 7.4): 0.7157749
• Log P: 0.7582372
• Molar Refractivity: 96.7044 cm^3
• Polarizability: 36.535393 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.64
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4