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

• ChemBase ID: 454112
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]ccc1)nc[nH]2
• InChI: InChI=1S/C18H23N5O3/c1-26-11-15(24)23-8-4-13-16(21-12-20-13)18(23)5-9-22(10-6-18)17(25)14-3-2-7-19-14/h2-3,7,12,19H,4-6,8-11H2,1H3,(H,20,21)
• InChIKey: BLRRJVWHKKYMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4570267
• LogD (pH = 7.4): -1.0145811
• Log P: -1.0024873
• Molar Refractivity: 96.1243 cm^3
• Polarizability: 36.197205 Å^3
• Polar Surface Area: 94.32 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: -1.79
• LOG S: -1.59
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 3