[3-(oxan-4-yl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 557096
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: N1(CC(C2(CC1)CCN(CC2)CCCn1nccc1)CO)C1CCOCC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCCn1cccn1)C1CCOCC1
• InChI: InChI=1S/C21H36N4O2/c26-18-19-17-24(20-3-15-27-16-4-20)14-7-21(19)5-12-23(13-6-21)9-2-11-25-10-1-8-22-25/h1,8,10,19-20,26H,2-7,9,11-18H2
• InChIKey: SNWFUDQCAMQUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.750986
• LogD (pH = 7.4): -4.6870623
• Log P: 0.09128322
• Molar Refractivity: 120.3135 cm^3
• Polarizability: 42.382706 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.03
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6