1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase ID: 731455
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1C[C@H]3C[C@@H]1CC3)nc[nH]2
• InChI: InChI=1S/C21H31N5O3/c1-29-13-19(28)26-7-4-17-20(23-14-22-17)21(26)5-8-24(9-6-21)18(27)12-25-11-15-2-3-16(25)10-15/h14-16H,2-13H2,1H3,(H,22,23)/t15-,16+/m1/s1
• InChIKey: HZEUDNMRIJZKOZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC Traditional name: 1-(1'-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• Synonyms: 1'-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.354057
• LogD (pH = 7.4): -2.1410959
• Log P: -1.1634754
• Molar Refractivity: 108.7987 cm^3
• Polarizability: 42.045128 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.5
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 4