6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 459333
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H29FN4O/c1-2-3-7-20-24-14-18(25-20)15-27-10-8-22(9-11-27)13-19(22)21(28)26-17-6-4-5-16(23)12-17/h4-6,12,14,19H,2-3,7-11,13,15H2,1H3,(H,24,25)(H,26,28)
• InChIKey: KVHFZLSXGZDDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4394122
• LogD (pH = 7.4): 2.986217
• Log P: 3.3638372
• Molar Refractivity: 109.4 cm^3
• Polarizability: 41.51796 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.96
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5