{4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 763631
• Molecular Formular: C17H32N2O2
• Molecular Mass: 296.44818
• Monoisotopic Mass: 296.24637827
• SMILES: C1(CNC2CCC3(CC2)CCNCC3)(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H32N2O2/c20-14-17(7-11-21-12-8-17)13-19-15-1-3-16(4-2-15)5-9-18-10-6-16/h15,18-20H,1-14H2
• InChIKey: OHOPHISOCHAOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: [4-({3-azaspiro[5.5]undecan-9-ylamino}methyl)oxan-4-yl]methanol
• Synonyms: {4-[(3-azaspiro[5.5]undec-9-ylamino)methyl]tetrahydro-2H-pyran-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.893665
• LogD (pH = 7.4): -5.0756106
• Log P: 0.57253057
• Molar Refractivity: 85.4278 cm^3
• Polarizability: 34.218338 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.86
• LOG S: -1.09
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4