4-amino-3-hydroxy-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one

• ChemBase ID: 757531
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CC(O)CN)CC2
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)O
• InChI: InChI=1S/C15H25N5O4S/c1-25(23,24)20-5-2-12-14(18-10-17-12)15(20)3-6-19(7-4-15)13(22)8-11(21)9-16/h10-11,21H,2-9,16H2,1H3,(H,17,18)
• InChIKey: LHLPVCCRSSHQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxy-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• IUPAC Traditional name: 4-amino-3-hydroxy-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• Synonyms: 1-amino-4-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-4-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.336322
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.924727
• LogD (pH = 7.4): -5.4606304
• Log P: -3.5048387
• Molar Refractivity: 91.9867 cm^3
• Polarizability: 36.563866 Å^3
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.32
• LOG S: -2.09
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 3