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

• ChemBase ID: 749727
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)c3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-25-9-6-17-18(24-13-23-17)21(25)7-10-26(11-8-21)20(28)16-12-22-19(27)15-5-3-2-4-14(15)16/h2-5,12-13H,6-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BLIGWFOTJMNKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2H-isoquinolin-1-one
• Synonyms: 4-[(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6562932
• LogD (pH = 7.4): -0.23839584
• Log P: 0.12934287
• Molar Refractivity: 106.8842 cm^3
• Polarizability: 40.12473 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.564702

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 1