1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 410273
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1cccnc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23N5O3/c27-17(15-2-1-8-22-12-15)20(29)25-10-6-21(7-11-25)18-16(23-13-24-18)5-9-26(21)19(28)14-3-4-14/h1-2,8,12-14H,3-7,9-11H2,(H,23,24)
• InChIKey: ZOSPPDXQJWDYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxo-1-pyridin-3-ylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8644158
• LogD (pH = 7.4): -0.41860563
• Log P: -0.40646845
• Molar Refractivity: 105.2184 cm^3
• Polarizability: 40.102795 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.85
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3