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

• ChemBase ID: 414398
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-14-19(23-22-17)20(26)25-13-10-21(16-25)9-5-11-24(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H,22,23)
• InChIKey: XTWKKJGKCZJJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(5-methyl-1H-pyrazole-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.910362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5485562
• LogD (pH = 7.4): 0.9672497
• Log P: 2.6140213
• Molar Refractivity: 105.5441 cm^3
• Polarizability: 39.744522 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.56
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4