2-(3-methoxypropyl)-9-[4-(2-methylpropyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 689630
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2)CC(C)C)CCC1=O
• InChI: InChI=1S/C24H36N2O3/c1-19(2)17-20-5-7-21(8-6-20)23(28)25-14-11-24(12-15-25)10-9-22(27)26(18-24)13-4-16-29-3/h5-8,19H,4,9-18H2,1-3H3
• InChIKey: ZUOVVWKMZAJGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-[4-(2-methylpropyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-[4-(2-methylpropyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-isobutylbenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8583431
• LogD (pH = 7.4): 2.8583436
• Log P: 2.8583436
• Molar Refractivity: 116.7926 cm^3
• Polarizability: 44.83063 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.45
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7