1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyrrolidin-1-yl)butan-1-one

• ChemBase ID: 621087
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC(N1CCCC1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC(N1CCCC1)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-16(24-8-3-4-9-24)13-18(27)25-11-6-21(7-12-25)20-17(22-15-23-20)5-10-26(21)19(28)14-29-2/h15-16H,3-14H2,1-2H3,(H,22,23)
• InChIKey: VYZPBGYAEJPFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyrrolidin-1-yl)butan-1-one
• Synonyms: 5-(methoxyacetyl)-1'-(3-pyrrolidin-1-ylbutanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3509655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7852073
• LogD (pH = 7.4): -3.2095456
• Log P: -0.90566325
• Molar Refractivity: 110.9057 cm^3
• Polarizability: 42.764744 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.6
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 5