2-(2-hydroxyethyl)-8-(2-methoxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 514527
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2OC)C)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-4-5-16(17(12-15)26-2)19(25)22-9-3-7-20(14-22)8-6-18(24)21(13-20)10-11-23/h4-5,12,23H,3,6-11,13-14H2,1-2H3
• InChIKey: FHOUHMAHILAPAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(2-methoxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(2-methoxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-(2-methoxy-4-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9773368
• LogD (pH = 7.4): 0.9773371
• Log P: 0.9773372
• Molar Refractivity: 99.7346 cm^3
• Polarizability: 38.095753 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: 0.87
• LOG S: -2.57
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4