2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 531831
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N[C@@H](c1ccc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@H](NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C21H28FN3O2/c1-15(16-2-4-17(22)5-3-16)23-20(27)24-12-10-21(11-13-24)9-8-19(26)25(14-21)18-6-7-18/h2-5,15,18H,6-14H2,1H3,(H,23,27)/t15-/m1/s1
• InChIKey: JPELBAKBWGDHKM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-cyclopropyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.941052
• LogD (pH = 7.4): 1.9410522
• Log P: 1.9410523
• Molar Refractivity: 101.4538 cm^3
• Polarizability: 38.997185 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: 2.22
• LOG S: -3.82
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3