1'-(1,3-benzoxazol-2-yl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 359291
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc3c(o1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nc3c(o1)cccc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23N5O2/c27-19(14-5-6-14)26-10-7-16-18(23-13-22-16)21(26)8-11-25(12-9-21)20-24-15-3-1-2-4-17(15)28-20/h1-4,13-14H,5-12H2,(H,22,23)
• InChIKey: YORGVWJQVGHETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1,3-benzoxazol-2-yl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(1,3-benzoxazol-2-yl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3379093
• LogD (pH = 7.4): 1.7803719
• Log P: 1.7924663
• Molar Refractivity: 104.129 cm^3
• Polarizability: 40.64319 Å^3
• Polar Surface Area: 78.26 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: 2.18
• LOG S: -3.81
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 2