9-[4-(3-methylphenoxy)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 772252
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)c1ccc(Oc2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C22H25N3O3/c1-16-3-2-4-19(15-16)28-18-7-5-17(6-8-18)20(26)25-13-9-22(10-14-25)21(27)23-11-12-24-22/h2-8,15,24H,9-14H2,1H3,(H,23,27)
• InChIKey: DKZQORWCFAOIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(3-methylphenoxy)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[4-(3-methylphenoxy)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[4-(3-methylphenoxy)benzoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18814471
• LogD (pH = 7.4): 1.6694632
• Log P: 1.880044
• Molar Refractivity: 107.2425 cm^3
• Polarizability: 41.261154 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3