(2S,3R)-2-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: 866097
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)[C@H]([C@H](O)C)N)CC2
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)N)O
• InChI: InChI=1S/C15H25N5O4S/c1-10(21)12(16)14(22)19-7-4-15(5-8-19)13-11(17-9-18-13)3-6-20(15)25(2,23)24/h9-10,12,21H,3-8,16H2,1-2H3,(H,17,18)/t10-,12+/m1/s1
• InChIKey: HNYJUVQDKXMEDF-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-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: (2S,3R)-2-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: (2R,3S)-3-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: 12.335976
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.9408145
• LogD (pH = 7.4): -3.8140044
• Log P: -3.1730871
• Molar Refractivity: 91.7812 cm^3
• Polarizability: 36.563866 Å^3
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.83
• LOG S: -2.51
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 2