N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 705532
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: [C@@H]1([C@@H]2N(CCC1)CCCC2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C([C@@H]1CCCN2[C@@H]1CCCC2)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C18H26N4O2/c23-17(14-5-3-8-19-13-14)20-9-10-21-18(24)15-6-4-12-22-11-2-1-7-16(15)22/h3,5,8,13,15-16H,1-2,4,6-7,9-12H2,(H,20,23)(H,21,24)/t15-,16-/m1/s1
• InChIKey: ARYRERVCBJJPGE-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylformamido]ethyl}pyridine-3-carboxamide
• Synonyms: (1R,9aR)-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}octahydro-2H-quinolizine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8836744
• LogD (pH = 7.4): -1.3803434
• Log P: 0.40441903
• Molar Refractivity: 92.6543 cm^3
• Polarizability: 35.64765 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.35
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5