7-[(3-methylphenyl)methyl]-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 627669
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C24H30N4O/c1-19-4-2-5-20(14-19)15-27-12-3-9-24(17-27)10-13-28(18-24)16-21-6-7-23(29-21)22-8-11-25-26-22/h2,4-8,11,14H,3,9-10,12-13,15-18H2,1H3,(H,25,26)
• InChIKey: HAGMENRAMAZDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methylbenzyl)-2-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.350772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7974403
• LogD (pH = 7.4): 0.9080504
• Log P: 3.1570106
• Molar Refractivity: 118.0056 cm^3
• Polarizability: 46.365913 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -4.0
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5