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

• ChemBase ID: 467308
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)[C@@H]1NCCC1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)[C@H]1CCCN1)nc[nH]2)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)5-10-25-11-6-16-18(23-14-22-16)20(25)7-12-24(13-8-20)19(26)17-4-3-9-21-17/h5,14,17,21H,3-4,6-13H2,1-2H3,(H,22,23)/t17-/m1/s1
• InChIKey: SBTAVMIQNOJLRY-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbut-2-en-1-yl)-1'-[(2R)-pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(3-methylbut-2-en-1-yl)-1'-[(2R)-pyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(3-methylbut-2-en-1-yl)-1'-D-prolyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3963223
• LogD (pH = 7.4): -2.1366887
• Log P: 0.5781306
• Molar Refractivity: 104.6317 cm^3
• Polarizability: 40.20075 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.88
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3