N-[(2R,3R)-2-methoxy-1'-(2-oxo-2H-pyran-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 684694
• Molecular Formular: C28H28N2O5
• Molecular Mass: 472.53232
• Monoisotopic Mass: 472.19982201
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1coc(=O)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccc(=O)oc1)cccc2
• InChI: InChI=1S/C28H28N2O5/c1-34-26-25(29-23(31)17-19-7-3-2-4-8-19)21-9-5-6-10-22(21)28(26)13-15-30(16-14-28)27(33)20-11-12-24(32)35-18-20/h2-12,18,25-26H,13-17H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: UARCKNLARFZFID-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(2-oxo-2H-pyran-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(6-oxopyran-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(2-oxo-2H-pyran-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4820406
• LogD (pH = 7.4): 2.482041
• Log P: 2.4820416
• Molar Refractivity: 131.5074 cm^3
• Polarizability: 50.58962 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -5.52
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4