N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 716477
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(F)ccc1)CC2)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H28FN3O3/c22-16-3-1-4-17(13-16)23-20(27)24-10-8-21(9-11-24)7-6-19(26)25(15-21)14-18-5-2-12-28-18/h1,3-4,13,18H,2,5-12,14-15H2,(H,23,27)
• InChIKey: UQVAWHSYPKMMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(3-fluorophenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.875883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7705969
• LogD (pH = 7.4): 1.7705957
• Log P: 1.7705971
• Molar Refractivity: 105.0243 cm^3
• Polarizability: 39.711624 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.32
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3