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

• ChemBase ID: 674331
• Molecular Formular: C24H28F2N2O
• Molecular Mass: 398.4887264
• Monoisotopic Mass: 398.21696997
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)F)F)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C24H28F2N2O/c1-18-7-8-20(23(26)22(18)25)16-27-13-11-24(12-14-27)10-9-21(29)28(17-24)15-19-5-3-2-4-6-19/h2-8H,9-17H2,1H3
• InChIKey: ZLTFGXWGBAQSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1801622
• LogD (pH = 7.4): 3.8734276
• Log P: 4.3224845
• Molar Refractivity: 111.8494 cm^3
• Polarizability: 42.522377 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: 4.07
• LOG S: -5.58
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4