2-methoxy-1-{1'-[(2S)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase ID: 509182
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1NCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1)nc[nH]2
• InChI: InChI=1S/C18H27N5O3/c1-26-11-15(24)23-8-4-13-16(21-12-20-13)18(23)5-9-22(10-6-18)17(25)14-3-2-7-19-14/h12,14,19H,2-11H2,1H3,(H,20,21)/t14-/m0/s1
• InChIKey: SMAKAXVLGNPPIS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[(2S)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{1'-[(2S)-pyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• Synonyms: 5-(methoxyacetyl)-1'-L-prolyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3918543
• LogD (pH = 7.4): -4.1007285
• Log P: -1.7303426
• Molar Refractivity: 96.2381 cm^3
• Polarizability: 37.26173 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.94
• LOG S: -2.34
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3