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

• ChemBase ID: 677760
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C24H34N4O/c1-19(2)22-7-4-20(5-8-22)16-27-12-3-10-24(17-27)11-13-28(18-24)23(29)9-6-21-14-25-26-15-21/h4-5,7-8,14-15,19H,3,6,9-13,16-18H2,1-2H3,(H,25,26)
• InChIKey: AVKPSIXRPPSMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36285636
• LogD (pH = 7.4): 1.995149
• Log P: 3.5174208
• Molar Refractivity: 118.8546 cm^3
• Polarizability: 45.557964 Å^3
• Polar Surface Area: 52.23 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: 3.18
• LOG S: -4.4
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5