7-(3-phenylpropyl)-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 525691
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C12(C(=O)N(CCCc3ccccc3)CCC2)CN(CC1)CCc1c[nH]nc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC21CCN(C2)CCc1c[nH]nc1
• InChI: InChI=1S/C22H30N4O/c27-21-22(11-15-25(18-22)14-9-20-16-23-24-17-20)10-5-13-26(21)12-4-8-19-6-2-1-3-7-19/h1-3,6-7,16-17H,4-5,8-15,18H2,(H,23,24)
• InChIKey: JAUZWRPPRVQXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-phenylpropyl)-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(3-phenylpropyl)-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-phenylpropyl)-2-[2-(1H-pyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49391302
• LogD (pH = 7.4): 0.70092344
• Log P: 2.9170997
• Molar Refractivity: 109.6246 cm^3
• Polarizability: 41.87485 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.49
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7