9-(3-fluoro-4-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 690171
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)F)C)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-15-3-4-16(13-17(15)21)19(26)22-10-7-20(8-11-22)6-5-18(25)23(14-20)9-2-12-24/h3-4,13,24H,2,5-12,14H2,1H3
• InChIKey: PBLQBIXPCAQRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1817622
• LogD (pH = 7.4): 1.1817626
• Log P: 1.1817627
• Molar Refractivity: 98.5072 cm^3
• Polarizability: 37.10111 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.65
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4