2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 572164
• Molecular Formular: C20H25FN2O2
• Molecular Mass: 344.4231032
• Monoisotopic Mass: 344.19000627
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H25FN2O2/c1-14-12-15(21)2-5-17(14)19(25)22-10-8-20(9-11-22)7-6-18(24)23(13-20)16-3-4-16/h2,5,12,16H,3-4,6-11,13H2,1H3
• InChIKey: VZTHEZQVCAAZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.277469
• LogD (pH = 7.4): 2.2774694
• Log P: 2.2774694
• Molar Refractivity: 94.5607 cm^3
• Polarizability: 35.729477 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.68
• LOG S: -3.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2