3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 500988
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nc(on1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ncccn1
• Canonical SMILES: O=C(NCc1onc(n1)c1ncccn1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N6O2/c26-16(8-7-14-5-3-12-25-11-2-1-6-15(14)25)22-13-17-23-19(24-27-17)18-20-9-4-10-21-18/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,22,26)/t14-,15+/m0/s1
• InChIKey: WIOKDOAEHRIOIW-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913165
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4543296
• LogD (pH = 7.4): -0.14395465
• Log P: 2.0626135
• Molar Refractivity: 122.9062 cm^3
• Polarizability: 38.529022 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.36
• LOG S: -3.06
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 6