2-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]acetic acid

• ChemBase ID: 344896
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H26N4O2/c1-13(2)3-7-21-8-4-14-16(19-12-18-14)17(21)5-9-20(10-6-17)11-15(22)23/h3,12H,4-11H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: JSOSPWWCXQJLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]acetic acid
• IUPAC Traditional name: 5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylacetic acid
• Synonyms: [5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5575488
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.704774
• LogD (pH = 7.4): -2.0423112
• Log P: -2.03306
• Molar Refractivity: 91.0245 cm^3
• Polarizability: 34.710976 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -4.71
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4