2-benzyl-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 842861
• Molecular Formular: C24H29FN2O
• Molecular Mass: 380.4982632
• Monoisotopic Mass: 380.22639178
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)C)F)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CCC(=O)N(C3)Cc2ccccc2)cc(c1)F
• InChI: InChI=1S/C24H29FN2O/c1-19-13-21(15-22(25)14-19)16-26-11-9-24(10-12-26)8-7-23(28)27(18-24)17-20-5-3-2-4-6-20/h2-6,13-15H,7-12,16-18H2,1H3
• InChIKey: OGWJNHKVUQGSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(3-fluoro-5-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(3-fluoro-5-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2799844
• LogD (pH = 7.4): 3.0258071
• Log P: 4.1797824
• Molar Refractivity: 111.633 cm^3
• Polarizability: 42.86761 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.11
• LOG S: -5.48
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4