8-(3-hydroxy-2-methylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 666323
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cccc(c2C)O)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-16(5-3-6-17(15)23)19(25)22-10-4-8-20(14-22)9-7-18(24)21(13-20)11-12-26-2/h3,5-6,23H,4,7-14H2,1-2H3
• InChIKey: RVMDBJAVBDRDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4744971
• LogD (pH = 7.4): 1.468882
• Log P: 1.4745696
• Molar Refractivity: 100.0035 cm^3
• Polarizability: 38.09625 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: 0.88
• LOG S: -2.0
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4