N-butyl-2-(cyclopropylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase ID: 857286
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1=C(NC(=O)C21CCN(C(=O)NCCCC)CC2)CC1CC1
• Canonical SMILES: CCCCNC(=O)N1CCC2(CC1)N=C(NC2=O)CC1CC1
• InChI: InChI=1S/C16H26N4O2/c1-2-3-8-17-15(22)20-9-6-16(7-10-20)14(21)18-13(19-16)11-12-4-5-12/h12H,2-11H2,1H3,(H,17,22)(H,18,19,21)
• InChIKey: MQFGQBCMPXWAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-(cyclopropylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC Traditional name: N-butyl-2-(cyclopropylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• Synonyms: N-butyl-2-(cyclopropylmethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5478108
• LogD (pH = 7.4): 0.56010187
• Log P: 0.5602614
• Molar Refractivity: 83.6099 cm^3
• Polarizability: 32.3209 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.79
• LOG S: -2.07
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5