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

• ChemBase ID: 703881
• Molecular Formular: C20H29FN2O2
• Molecular Mass: 348.4548632
• Monoisotopic Mass: 348.2213064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)C)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2ccc(c(c2)C)F)CCC1=O)O
• InChI: InChI=1S/C20H29FN2O2/c1-15-11-17(3-4-18(15)21)13-22-9-7-20(8-10-22)6-5-19(25)23(14-20)12-16(2)24/h3-4,11,16,24H,5-10,12-14H2,1-2H3
• InChIKey: MEHTYZMNSUTTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7440929
• LogD (pH = 7.4): 0.99515253
• Log P: 2.1817822
• Molar Refractivity: 97.7315 cm^3
• Polarizability: 37.587093 Å^3
• Polar Surface Area: 43.78 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: 2.18
• LOG S: -3.6
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4