2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 784778
• Molecular Formular: C20H27FN2O
• Molecular Mass: 330.4395832
• Monoisotopic Mass: 330.21074171
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)C)F)CCC2)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27FN2O/c1-15-3-4-16(18(21)11-15)12-22-10-2-8-20(13-22)9-7-19(24)23(14-20)17-5-6-17/h3-4,11,17H,2,5-10,12-14H2,1H3
• InChIKey: LYVUPAARHDVIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[(2-fluoro-4-methylphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-(2-fluoro-4-methylbenzyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -4.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.5308486
• LogD (pH = 7.4): 2.3020358
• Log P: 3.0767813
• Molar Refractivity: 94.0776 cm^3
• Polarizability: 36.22881 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2