8-[(2S)-2-amino-3-hydroxypropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 653292
• Molecular Formular: C18H23F2N3O3
• Molecular Mass: 367.3903264
• Monoisotopic Mass: 367.17074805
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](N)CO)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)N
• InChI: InChI=1S/C18H23F2N3O3/c19-13-5-12(6-14(20)7-13)9-23-11-18(8-16(23)25)1-3-22(4-2-18)17(26)15(21)10-24/h5-7,15,24H,1-4,8-11,21H2/t15-/m0/s1
• InChIKey: ZXJYGBLOHJOZDN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-3-hydroxypropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-amino-3-hydroxypropanoyl]-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,5-difluorobenzyl)-8-L-seryl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7988238
• LogD (pH = 7.4): -1.1102302
• Log P: -0.5353601
• Molar Refractivity: 91.2631 cm^3
• Polarizability: 34.999516 Å^3
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.54
• Polar Surface Area: 86.87 Å^2
• Rotatable Bonds: 4