2-methoxy-1-(1'-{spiro[2.4]heptane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase ID: 466844
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1C3(C1)CCCC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CC31CCCC3)nc[nH]2
• InChI: InChI=1S/C21H30N4O3/c1-28-13-17(26)25-9-4-16-18(23-14-22-16)21(25)7-10-24(11-8-21)19(27)15-12-20(15)5-2-3-6-20/h14-15H,2-13H2,1H3,(H,22,23)
• InChIKey: RVPDONNMMMAXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(1'-{spiro[2.4]heptane-1-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'-{spiro[2.4]heptane-1-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(spiro[2.4]hept-1-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51881474
• LogD (pH = 7.4): -0.0763667
• Log P: -0.06427311
• Molar Refractivity: 104.6402 cm^3
• Polarizability: 40.51576 Å^3
• Polar Surface Area: 78.53 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: 1.22
• LOG S: -3.06
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3