3-(2-hydroxyphenyl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one

• ChemBase ID: 795547
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)CCc2c(O)cccc2)CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)CCc1ccccc1O
• InChI: InChI=1S/C20H30N2O2/c1-21-13-4-9-20(10-14-21)11-15-22(16-12-20)19(24)8-7-17-5-2-3-6-18(17)23/h2-3,5-6,23H,4,7-16H2,1H3
• InChIKey: NHODRPWXFYRXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one
• IUPAC Traditional name: 3-(2-hydroxyphenyl)-1-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}propan-1-one
• Synonyms: 2-[3-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9467104
• LogD (pH = 7.4): -0.0802095
• Log P: 1.5139245
• Molar Refractivity: 97.8547 cm^3
• Polarizability: 37.99356 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: 2.8
• LOG S: -3.42
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3