3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase ID: 647870
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H29N5O2/c1-21-15(19-20-17(21)24)9-10-18-16(23)8-7-13-5-4-12-22-11-3-2-6-14(13)22/h13-14H,2-12H2,1H3,(H,18,23)(H,20,24)/t13-,14+/m0/s1
• InChIKey: BOBODEGKDPUHRI-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5032666
• LogD (pH = 7.4): -1.2927837
• Log P: 0.47549486
• Molar Refractivity: 92.2028 cm^3
• Polarizability: 35.68543 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.68
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6