9-(4-methoxy-3,5-dimethylbenzoyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 653358
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H25N3O3/c1-12-10-14(11-13(2)15(12)24-3)16(22)21-8-4-18(5-9-21)17(23)19-6-7-20-18/h10-11,20H,4-9H2,1-3H3,(H,19,23)
• InChIKey: RGDVXSHKYFTUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6595545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95639133
• LogD (pH = 7.4): 0.5249163
• Log P: 0.7355069
• Molar Refractivity: 92.5061 cm^3
• Polarizability: 35.23308 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.11
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2