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

• ChemBase ID: 774561
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(no1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1onc(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H27N5O3/c1-13(2)16-11-17(29-24-16)20(28)25-9-6-21(7-10-25)18-15(22-12-23-18)5-8-26(21)19(27)14-3-4-14/h11-14H,3-10H2,1-2H3,(H,22,23)
• InChIKey: OKZOHUBSJJZCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(3-isopropyl-1,2-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(3-isopropylisoxazol-5-yl)carbonyl]-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): 0.15642993
• LogD (pH = 7.4): 0.59888977
• Log P: 0.610984
• Molar Refractivity: 107.5462 cm^3
• Polarizability: 40.35044 Å^3
• Polar Surface Area: 95.33 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: -0.48
• LOG S: -2.99
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3