1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 632413
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ncoc1C1CC1)nc[nH]2
• InChI: InChI=1S/C20H27N5O2/c1-2-8-25-9-5-15-18(22-12-21-15)20(25)6-10-24(11-7-20)19(26)16-17(14-3-4-14)27-13-23-16/h12-14H,2-11H2,1H3,(H,21,22)
• InChIKey: MAJOCLXXHKQUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3828791
• LogD (pH = 7.4): 0.1477779
• Log P: 0.77525735
• Molar Refractivity: 102.7165 cm^3
• Polarizability: 38.708416 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4