1-{1'-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 484237
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1n(ccc1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O2/c1-4-18(27)26-11-7-16-19(23-14-22-16)21(26)8-12-24(13-9-21)20(28)17-6-5-10-25(17)15(2)3/h5-6,10,14-15H,4,7-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: VQXJGAGKRSAZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-[1'-(1-isopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41467407
• LogD (pH = 7.4): 0.85713476
• Log P: 0.86922914
• Molar Refractivity: 108.3619 cm^3
• Polarizability: 40.90231 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.19
• LOG S: -3.47
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 3