1-{5-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 619995
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(C(=O)N2CC3(CN(CCCc4ccccc4)CCC3)CC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-18(28)20-15-21(25-24-20)22(29)27-14-11-23(17-27)10-6-13-26(16-23)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,15H,5-6,9-14,16-17H2,1H3,(H,24,25)
• InChIKey: GPNFLUWJTJTQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6846685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57462806
• LogD (pH = 7.4): 0.97571146
• Log P: 1.2469982
• Molar Refractivity: 115.2757 cm^3
• Polarizability: 43.56727 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: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.94
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6