2-benzyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 786217
• Molecular Formular: C19H25F3N2O
• Molecular Mass: 354.4098096
• Monoisotopic Mass: 354.19189809
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC(F)(F)F)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)CCC(F)(F)F
• InChI: InChI=1S/C19H25F3N2O/c20-19(21,22)10-13-23-11-8-18(9-12-23)7-6-17(25)24(15-18)14-16-4-2-1-3-5-16/h1-5H,6-15H2
• InChIKey: OHTVAHSOLGBFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(3,3,3-trifluoropropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.041450135
• LogD (pH = 7.4): 1.8283652
• Log P: 2.880667
• Molar Refractivity: 91.6647 cm^3
• Polarizability: 34.715363 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -4.64
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5