N-[3-(1H-imidazol-1-yl)propyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 370033
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)NCCCn1cncc1
• InChI: InChI=1S/C28H34N4O/c1-22-5-2-3-6-25(22)24-9-7-23(8-10-24)20-31-16-11-28(12-17-31)19-26(28)27(33)30-13-4-15-32-18-14-29-21-32/h2-3,5-10,14,18,21,26H,4,11-13,15-17,19-20H2,1H3,(H,30,33)
• InChIKey: MVKZWYOVAKQKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-6-{[4-(2-methylphenyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-6-[(2'-methyl-4-biphenylyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08108743
• LogD (pH = 7.4): 1.9739763
• Log P: 3.6553605
• Molar Refractivity: 133.9063 cm^3
• Polarizability: 52.88038 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -5.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8