(2S)-2-amino-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: 734693
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H](c1ccccc1)N)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)N)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-29-13-17(27)26-10-7-16-19(24-14-23-16)21(26)8-11-25(12-9-21)20(28)18(22)15-5-3-2-4-6-15/h2-6,14,18H,7-13,22H2,1H3,(H,23,24)/t18-/m0/s1
• InChIKey: TVCRMCNSTCVTFI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-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-amino-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-phenylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4695172
• LogD (pH = 7.4): -1.3534347
• Log P: -0.8442474
• Molar Refractivity: 108.5351 cm^3
• Polarizability: 42.02306 Å^3
• Polar Surface Area: 104.55 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: 0.49
• LOG S: -2.52
• Polar Surface Area: 104.55 Å^2
• Rotatable Bonds: 4