5-methyl-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: 456124
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1ON=C(C1)C(C)C)CC2
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-10-15(25-21-14)17(24)23-8-5-18(6-9-23)16-13(19-11-20-16)4-7-22(18)3/h11-12,15H,4-10H2,1-3H3,(H,19,20)
• InChIKey: NCBFCKGIXGGHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.42
• LOG S: -2.93
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.0834867
• LogD (pH = 7.4): 0.32829213
• Log P: 0.67954975
• Molar Refractivity: 95.1196 cm^3
• Polarizability: 36.672306 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.953997
• H Acceptors: 5
• H Donor: 1