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

• ChemBase ID: 399781
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: N1(C(=O)C2CCOCC2)CCC2(C(CNCC2)CO)CC1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)C1CCOCC1
• InChI: InChI=1S/C16H28N2O3/c19-12-14-11-17-6-3-16(14)4-7-18(8-5-16)15(20)13-1-9-21-10-2-13/h13-14,17,19H,1-12H2
• InChIKey: GEJVYPUZHZTDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.11188
• LogD (pH = 7.4): -3.3851087
• Log P: -0.89459133
• Molar Refractivity: 81.7074 cm^3
• Polarizability: 32.07293 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.07
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2