5-cyclopropanecarbonyl-1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 659181
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nccnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nccnc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N6O/c25-17(13-1-2-13)24-8-3-14-16(22-12-21-14)18(24)4-9-23(10-5-18)15-11-19-6-7-20-15/h6-7,11-13H,1-5,8-10H2,(H,21,22)
• InChIKey: JNSCMPOBTHTLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(pyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-pyrazin-2-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5339574
• LogD (pH = 7.4): -0.09138636
• Log P: -0.079290666
• Molar Refractivity: 93.9903 cm^3
• Polarizability: 35.380108 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -3.22
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2