9-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 579892
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)C(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-18(2)27-16-20(13-24-27)14-25-11-7-22(8-12-25)6-3-21(28)26(17-22)15-19-4-9-23-10-5-19/h4-5,9-10,13,16,18H,3,6-8,11-12,14-15,17H2,1-2H3
• InChIKey: AYXBIYATAIWXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-isopropylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2835177
• LogD (pH = 7.4): 0.597926
• Log P: 1.5072297
• Molar Refractivity: 122.2893 cm^3
• Polarizability: 42.80301 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -1.48
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5