3-(4-hydroxyphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one

• ChemBase ID: 340370
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H26N2O2/c1-19-11-8-18(14-19)9-12-20(13-10-18)17(22)7-4-15-2-5-16(21)6-3-15/h2-3,5-6,21H,4,7-14H2,1H3
• InChIKey: IYHRNEQULFQNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• Synonyms: 4-[3-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5857385
• LogD (pH = 7.4): -0.26058817
• Log P: 1.0869443
• Molar Refractivity: 88.4987 cm^3
• Polarizability: 34.30712 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -1.57
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3