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

• ChemBase ID: 551003
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(c(n(nc1C)C)C)CN1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-17-20(18(2)25(3)24-17)15-26-12-8-22(9-13-26)7-4-21(28)27(16-22)14-19-5-10-23-11-6-19/h5-6,10-11H,4,7-9,12-16H2,1-3H3
• InChIKey: FMYLENXQVYMNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethyl)-9-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(pyridin-4-ylmethyl)-9-[(trimethylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-4-ylmethyl)-9-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1314201
• LogD (pH = 7.4): -0.34712368
• Log P: 1.0647782
• Molar Refractivity: 122.8631 cm^3
• Polarizability: 42.64386 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -1.52
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4