9-{[4-(benzyloxy)-2-hydroxyphenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 858034
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12(C(=O)NCCN1)CCN(Cc1c(cc(OCc3ccccc3)cc1)O)CC2
• Canonical SMILES: O=C1NCCNC21CCN(CC2)Cc1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-20-14-19(28-16-17-4-2-1-3-5-17)7-6-18(20)15-25-12-8-22(9-13-25)21(27)23-10-11-24-22/h1-7,14,24,26H,8-13,15-16H2,(H,23,27)
• InChIKey: ISUBWQMUMOWJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(benzyloxy)-2-hydroxyphenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[4-(benzyloxy)-2-hydroxyphenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[4-(benzyloxy)-2-hydroxybenzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22671
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7421441
• LogD (pH = 7.4): 0.12654284
• Log P: 0.8542553
• Molar Refractivity: 108.6881 cm^3
• Polarizability: 42.41428 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.4
• LOG S: -2.6
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5