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

• ChemBase ID: 372788
• Molecular Formular: C22H33FN2O2
• Molecular Mass: 376.5080232
• Monoisotopic Mass: 376.25260653
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)F)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2ccc(c(c2C)F)C)CCC1=O
• InChI: InChI=1S/C22H33FN2O2/c1-17-5-6-19(18(2)21(17)23)15-24-12-9-22(10-13-24)8-7-20(26)25(16-22)11-4-14-27-3/h5-6H,4,7-16H2,1-3H3
• InChIKey: KWQMWCZKDHGFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3-fluoro-2,4-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3-fluoro-2,4-dimethylbenzyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.050582197
• LogD (pH = 7.4): 1.6517901
• Log P: 2.981715
• Molar Refractivity: 107.9705 cm^3
• Polarizability: 41.262024 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.63
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6