2-(3-phenylpropyl)-8-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 339884
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: n1(ncc(c1)CN1CCC2(CN(C(=O)C2)CCCc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C24H34N4O/c1-20(2)28-18-22(16-25-28)17-26-13-10-24(11-14-26)15-23(29)27(19-24)12-6-9-21-7-4-3-5-8-21/h3-5,7-8,16,18,20H,6,9-15,17,19H2,1-2H3
• InChIKey: QHHMKIMOSCTHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-8-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(1-isopropylpyrazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45399904
• LogD (pH = 7.4): 2.2260005
• Log P: 3.0135634
• Molar Refractivity: 129.2012 cm^3
• Polarizability: 45.556194 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.79
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7