ethyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate

• ChemBase ID: 432116
• Molecular Formular: C20H26F2N2O3
• Molecular Mass: 380.4288464
• Monoisotopic Mass: 380.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)OCC)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCOC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H26F2N2O3/c1-3-27-19(26)14(2)23-6-4-20(5-7-23)11-18(25)24(13-20)12-15-8-16(21)10-17(22)9-15/h8-10,14H,3-7,11-13H2,1-2H3
• InChIKey: UIJBSUXGEAPMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• IUPAC Traditional name: ethyl 2-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanoate
• Synonyms: ethyl 2-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6889477
• LogD (pH = 7.4): 2.046544
• Log P: 2.1894708
• Molar Refractivity: 97.6908 cm^3
• Polarizability: 37.557247 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.59
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6