4-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 357851
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(Cc1cn(c(c1)C#N)CC)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H26N6O/c1-3-25-13-16(10-17(25)11-21)12-24-8-5-20(6-9-24)19-18(22-14-23-19)4-7-26(20)15(2)27/h10,13-14H,3-9,12H2,1-2H3,(H,22,23)
• InChIKey: WAROHQLZXANAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3324332
• LogD (pH = 7.4): -0.36755523
• Log P: 0.2516188
• Molar Refractivity: 104.7087 cm^3
• Polarizability: 39.570522 Å^3
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.52
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 3