4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 421697
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cc([nH]c1)C#N)CC2
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H24N6O/c21-10-16-9-14(11-22-16)12-25-7-4-20(5-8-25)18-17(23-13-24-18)3-6-26(20)19(27)15-1-2-15/h9,11,13,15,22H,1-8,12H2,(H,23,24)
• InChIKey: ZLDVMDACFAEHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-1H-pyrrole-2-carbonitrile
• Synonyms: 4-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.322436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.079127
• LogD (pH = 7.4): -0.13061616
• Log P: 0.45093098
• Molar Refractivity: 102.4626 cm^3
• Polarizability: 38.92651 Å^3
• Polar Surface Area: 91.81 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: 0.29
• LOG S: -3.68
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3