7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 506727
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c12c(cnn1cc(cn2)CN1CC2(CNCC2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C21H25N5/c1-2-5-18(6-3-1)19-12-24-26-14-17(11-23-20(19)26)13-25-10-4-7-21(16-25)8-9-22-15-21/h1-3,5-6,11-12,14,22H,4,7-10,13,15-16H2
• InChIKey: BKQLWICERGOTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3907084
• LogD (pH = 7.4): -0.89663297
• Log P: 2.4063292
• Molar Refractivity: 114.9394 cm^3
• Polarizability: 41.562237 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -1.75
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3