7-{[4-(propan-2-yl)phenyl]methyl}-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 361623
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(C(=O)CCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C24H32N4O2/c1-18(2)21-7-4-19(5-8-21)16-27-12-3-10-24(23(27)30)11-13-28(17-24)22(29)9-6-20-14-25-26-15-20/h4-5,7-8,14-15,18H,3,6,9-13,16-17H2,1-2H3,(H,25,26)
• InChIKey: HRMRVLGDUGYZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(propan-2-yl)phenyl]methyl}-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(4-isopropylphenyl)methyl]-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(4-isopropylbenzyl)-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9214046
• LogD (pH = 7.4): 2.9215457
• Log P: 2.9215477
• Molar Refractivity: 118.6859 cm^3
• Polarizability: 45.230274 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -5.0
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5