9-(3-hydroxy-4-methoxybenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 727930
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)O)CC2)CC(O)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(O)C
• InChI: InChI=1S/C20H28N2O5/c1-14(23)12-22-13-20(6-5-18(22)25)7-9-21(10-8-20)19(26)15-3-4-17(27-2)16(24)11-15/h3-4,11,14,23-24H,5-10,12-13H2,1-2H3
• InChIKey: WQQSYRBBGIKPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-hydroxy-4-methoxybenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(3-hydroxy-4-methoxybenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-hydroxy-4-methoxybenzoyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.267726
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.420944
• LogD (pH = 7.4): 0.41521138
• Log P: 0.421018
• Molar Refractivity: 101.2471 cm^3
• Polarizability: 38.804317 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.53
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4