[3-(1-methyl-1H-pyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 574987
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(C(=O)N2CC(C3(CC2)CCN(CC3)C2CCOCC2)CO)cn(nc1)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCOCC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C20H32N4O3/c1-22-13-16(12-21-22)19(26)24-9-6-20(17(14-24)15-25)4-7-23(8-5-20)18-2-10-27-11-3-18/h12-13,17-18,25H,2-11,14-15H2,1H3
• InChIKey: LZFGJUXKZLVVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1-methyl-1H-pyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(1-methylpyrazole-4-carbonyl)-9-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-9-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9027202
• LogD (pH = 7.4): -2.3212385
• Log P: -0.6893286
• Molar Refractivity: 116.3008 cm^3
• Polarizability: 40.038116 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -2.34
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3