N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 358106
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-33-24-10-6-5-7-20(24)11-14-28-26(32)23-17-27(23)12-15-31(16-13-27)19-22-18-29-30-25(22)21-8-3-2-4-9-21/h2-10,18,23H,11-17,19H2,1H3,(H,28,32)(H,29,30)
• InChIKey: IWQDUCUOGBQUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6502298
• LogD (pH = 7.4): 2.334675
• Log P: 3.7205498
• Molar Refractivity: 131.2054 cm^3
• Polarizability: 51.75712 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.52
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7