8-[(2R)-2-aminopropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 430913
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](N)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@H](N)C
• InChI: InChI=1S/C18H23F2N3O2/c1-12(21)17(25)22-4-2-18(3-5-22)9-16(24)23(11-18)10-13-6-14(19)8-15(20)7-13/h6-8,12H,2-5,9-11,21H2,1H3/t12-/m1/s1
• InChIKey: KYQARUZYDZTUIT-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R)-2-aminopropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2R)-2-aminopropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-D-alanyl-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1385872
• LogD (pH = 7.4): -0.50902104
• Log P: 0.5115499
• Molar Refractivity: 89.7194 cm^3
• Polarizability: 34.323395 Å^3
• Polar Surface Area: 66.64 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: 1.1
• LOG S: -2.7
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3