N-[(3-fluorophenyl)methyl]-3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 583048
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCc1cc(F)ccc1)CC2)C(C)C
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCC2(CC1)CCC(=O)N(C2)C(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-15(2)24-14-20(7-6-18(24)25)8-10-23(11-9-20)19(26)22-13-16-4-3-5-17(21)12-16/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,22,26)
• InChIKey: ORBWRVSKEWVVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-3-oxo-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(3-fluorobenzyl)-2-isopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8322954
• LogD (pH = 7.4): 1.8322957
• Log P: 1.8322957
• Molar Refractivity: 98.9912 cm^3
• Polarizability: 37.881954 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.87
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3