N-[2-(4-fluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 824171
• Molecular Formular: C27H37FN2O5
• Molecular Mass: 488.5914832
• Monoisotopic Mass: 488.26865051
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)C1CC(=O)OC21CCCCC2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H37FN2O5/c1-29(24(31)18-34-2)23(16-19-6-8-21(28)9-7-19)20-10-14-30(15-11-20)26(33)22-17-25(32)35-27(22)12-4-3-5-13-27/h6-9,20,22-23H,3-5,10-18H2,1-2H3
• InChIKey: SQILIHKBEMZQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-(1-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.255932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6474347
• LogD (pH = 7.4): 2.647435
• Log P: 2.647435
• Molar Refractivity: 129.1613 cm^3
• Polarizability: 50.40435 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.3
• LOG S: -3.17
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6