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

• ChemBase ID: 575000
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C1N(CCC1)CC)CC2
• Canonical SMILES: CCN1CCCC1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-17(26)25-11-7-15-18(22-14-21-15)20(25)8-12-24(13-9-20)19(27)16-6-5-10-23(16)4-2/h14,16H,3-13H2,1-2H3,(H,21,22)
• InChIKey: JADFPUHZVSFRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(1-ethylpyrrolidine-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-ethylpyrrolidine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-(1-ethylprolyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.343516
• LogD (pH = 7.4): -1.133915
• Log P: -0.11582939
• Molar Refractivity: 104.4549 cm^3
• Polarizability: 40.21512 Å^3
• Polar Surface Area: 72.54 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: 0.62
• LOG S: -2.45
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3