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

• ChemBase ID: 648268
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1ON=C(C1)C(C)C)CC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O3/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/h12-14,17H,3-11H2,1-2H3,(H,22,23)
• InChIKey: GWNFMBZRZCPDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.6741043
• Log P: 0.6862403
• Molar Refractivity: 106.79 cm^3
• Polarizability: 41.25828 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.349567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22838162

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -3.25
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1