2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 396150
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CC3(CN(CCCc4ccccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCC2(C1)CCCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18-20(15-23-24-18)21(27)26-14-11-22(17-26)10-6-13-25(16-22)12-5-9-19-7-3-2-4-8-19/h2-4,7-8,15H,5-6,9-14,16-17H2,1H3,(H,23,24)
• InChIKey: YYRLXRFHYCCEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(3-methyl-1H-pyrazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6376581
• LogD (pH = 7.4): 0.74045515
• Log P: 2.7122777
• Molar Refractivity: 109.9589 cm^3
• Polarizability: 41.582905 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -5.02
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5