1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one

• ChemBase ID: 534527
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CC3)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C15H22N4O/c20-13-3-5-15(6-8-19(13)9-11-1-2-11)14-12(4-7-18-15)16-10-17-14/h10-11,18H,1-9H2,(H,16,17)
• InChIKey: ILNDORIBRBOKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• Synonyms: 1-(cyclopropylmethyl)-1',5',6',7'-tetrahydro-7H-spiro[azepane-4,4'-imidazo[4,5-c]pyridin]-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7256548
• LogD (pH = 7.4): -1.1732489
• Log P: -0.17322227
• Molar Refractivity: 76.7391 cm^3
• Polarizability: 29.712864 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.47
• LOG S: -2.11
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2