5-(2-methylpropyl)-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 603135
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)12-24-9-5-15-17(22-13-21-15)19(24)6-10-23(11-7-19)18(25)16-4-3-8-20-16/h3-4,8,13-14,20H,5-7,9-12H2,1-2H3,(H,21,22)
• InChIKey: RWMQECJYRYYZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.892238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3941406
• LogD (pH = 7.4): 0.17465924
• Log P: 1.189043
• Molar Refractivity: 99.1439 cm^3
• Polarizability: 37.52682 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.15
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3