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

• ChemBase ID: 508938
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(c(nn(c1)C)C)CN1CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccnc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H33N5O/c1-18-20(14-25(2)24-18)15-27-11-7-22(21(16-27)17-28)5-9-26(10-6-22)13-19-4-3-8-23-12-19/h3-4,8,12,14,21,28H,5-7,9-11,13,15-17H2,1-2H3
• InChIKey: HBWNRTNUARFRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-[(1,3-dimethylpyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: [3-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.3871617
• LogD (pH = 7.4): -1.9853703
• Log P: 0.6310605
• Molar Refractivity: 124.5434 cm^3
• Polarizability: 43.663406 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: 0.4
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5