8-(2,3-dimethylbenzoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 518425
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCOC)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: COCCCN1CC2(CCCN(C2)C(=O)c2cccc(c2C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-7-4-8-19(18(17)2)21(26)24-12-5-10-22(16-24)11-9-20(25)23(15-22)13-6-14-27-3/h4,7-8H,5-6,9-16H2,1-3H3
• InChIKey: NBVYJUBKYGCNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dimethylbenzoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2,3-dimethylbenzoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(2,3-dimethylbenzoyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3515153
• LogD (pH = 7.4): 2.351516
• Log P: 2.351516
• Molar Refractivity: 107.9292 cm^3
• Polarizability: 41.07445 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.55
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5