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

• ChemBase ID: 319743
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1(C(=O)N2CCC3(C(CNCC3)CO)CC2)c(n[nH]c1)CC
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C16H26N4O2/c1-2-14-13(10-18-19-14)15(22)20-7-4-16(5-8-20)3-6-17-9-12(16)11-21/h10,12,17,21H,2-9,11H2,1H3,(H,18,19)
• InChIKey: FVLHGVVLJZIHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(3-ethyl-1H-pyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(3-ethyl-1H-pyrazole-4-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: {9-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.545019
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.542775
• LogD (pH = 7.4): -2.815831
• Log P: -0.4749657
• Molar Refractivity: 86.533 cm^3
• Polarizability: 32.69986 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.64
• LOG S: -2.2
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3