N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 355642
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC2(CC1)CC2C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C27H36N4O2/c1-33-25-10-6-5-9-24(25)31-20-22(18-29-31)19-30-15-12-27(13-16-30)17-23(27)26(32)28-14-11-21-7-3-2-4-8-21/h5-7,9-10,18,20,23H,2-4,8,11-17,19H2,1H3,(H,28,32)
• InChIKey: WXJODHRWVZZCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0029168
• LogD (pH = 7.4): 2.7728934
• Log P: 3.531293
• Molar Refractivity: 133.0209 cm^3
• Polarizability: 51.548817 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -5.6
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7