1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

• ChemBase ID: 684232
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: C12(c3nc[nH]c3CCN1)CN(CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC2(C1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C16H20N4/c1-2-4-13(5-3-1)10-20-9-7-16(11-20)15-14(6-8-19-16)17-12-18-15/h1-5,12,19H,6-11H2,(H,17,18)
• InChIKey: JWOTUSCBODQKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• IUPAC Traditional name: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• Synonyms: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1098704
• LogD (pH = 7.4): -0.24191488
• Log P: 1.1452513
• Molar Refractivity: 80.2742 cm^3
• Polarizability: 31.153255 Å^3
• Polar Surface Area: 43.95 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: 1.0
• LOG S: -1.01
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2