(2S)-2-hydroxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylethan-1-one

• ChemBase ID: 667344
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-29-13-17(26)25-10-7-16-19(23-14-22-16)21(25)8-11-24(12-9-21)20(28)18(27)15-5-3-2-4-6-15/h2-6,14,18,27H,7-13H2,1H3,(H,22,23)/t18-/m0/s1
• InChIKey: ZQPDJFUYPZMXRS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylethan-1-one
• IUPAC Traditional name: (2S)-2-hydroxy-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylethanone
• Synonyms: (1S)-2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.096772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.191905
• LogD (pH = 7.4): -0.749463
• Log P: -0.7373656
• Molar Refractivity: 106.8776 cm^3
• Polarizability: 41.137363 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.47
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 4