N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrazin-2-ylformamido)acetamide

• ChemBase ID: 226882
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C(=O)(c1nccnc1)NCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CNC(=O)c1cnccn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H25N5O2/c23-16(12-21-17(24)14-11-18-6-7-19-14)20-10-13-4-3-9-22-8-2-1-5-15(13)22/h6-7,11,13,15H,1-5,8-10,12H2,(H,20,23)(H,21,24)/t13-,15+/m0/s1
• InChIKey: RCWIYMUZSJKOHD-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrazin-2-ylformamido)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(pyrazin-2-ylformamido)acetamide

Database IDs

• PubChem SID: 164282792
• PubChem CID: 71754030

CALCULATED PROPERTIES

• Acid pKa: 13.448342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.041345
• LogD (pH = 7.4): -2.7217596
• Log P: -0.6681188
• Molar Refractivity: 90.1333 cm^3
• Polarizability: 34.77985 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds