9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 501305
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(c(cc1)O)CN(C)C)CC2
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C18H28N4O2/c1-21(2)13-15-11-14(3-4-16(15)23)12-22-9-5-18(6-10-22)17(24)19-7-8-20-18/h3-4,11,20,23H,5-10,12-13H2,1-2H3,(H,19,24)
• InChIKey: PJYOQNRCUYYKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{3-[(dimethylamino)methyl]-4-hydroxybenzyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.549773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.004996
• LogD (pH = 7.4): -2.415577
• Log P: -0.8596068
• Molar Refractivity: 96.155 cm^3
• Polarizability: 37.353413 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.53
• LOG S: -1.9
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4