2-(2-hydroxyethyl)-9-(3-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 523036
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(OC)ccc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cccc(c2)OC)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-25-16-4-2-3-15(13-16)18(24)20-9-7-19(8-10-20)6-5-17(23)21(14-19)11-12-22/h2-4,13,22H,5-12,14H2,1H3
• InChIKey: RJDXXAAOBRHNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-(3-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-(3-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(3-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30800802
• LogD (pH = 7.4): 0.3080083
• Log P: 0.3080083
• Molar Refractivity: 94.8474 cm^3
• Polarizability: 36.33326 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.21
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4