7-[(3-methoxyphenyl)methyl]-2-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 349207
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C25H30N4O3/c1-18-7-8-23(32-18)21-14-22(27-26-21)24(30)29-12-10-25(17-29)9-4-11-28(16-25)15-19-5-3-6-20(13-19)31-2/h3,5-8,13-14H,4,9-12,15-17H2,1-2H3,(H,26,27)
• InChIKey: ZRZBQNYCCDOJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methoxybenzyl)-2-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.906701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.00284649
• LogD (pH = 7.4): 1.7197907
• Log P: 2.3011029
• Molar Refractivity: 124.6569 cm^3
• Polarizability: 48.320107 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -5.37
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4