1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(2-hydroxyphenyl)propan-1-one

• ChemBase ID: 837410
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CCc2c(O)cccc2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)CCc1ccccc1O
• InChI: InChI=1S/C17H24N2O2/c20-15-5-2-1-4-14(15)6-7-16(21)19-11-3-8-17(13-19)9-10-18-12-17/h1-2,4-5,18,20H,3,6-13H2
• InChIKey: BQAMHCDPSVFJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(2-hydroxyphenyl)propan-1-one
• Synonyms: 2-[3-(2,7-diazaspiro[4.5]dec-7-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6758047
• LogD (pH = 7.4): -1.2601054
• Log P: 0.38243857
• Molar Refractivity: 83.05 cm^3
• Polarizability: 32.46473 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.06
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3