N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxamide

• ChemBase ID: 226770
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(C2(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)CCCCC2)nnnc1
• Canonical SMILES: O=C(C1(CCCCC1)n1cnnn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N6O/c25-17(18(9-3-1-4-10-18)24-14-20-21-22-24)19-13-15-7-6-12-23-11-5-2-8-16(15)23/h14-16H,1-13H2,(H,19,25)/t15-,16+/m0/s1
• InChIKey: DHQZDECZJNWVTR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1H-1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1-(1,2,3,4-tetrazol-1-yl)cyclohexane-1-carboxamide

Database IDs

• PubChem SID: 164282680
• PubChem CID: 71753922

CALCULATED PROPERTIES

• Acid pKa: 15.24324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6592835
• LogD (pH = 7.4): -0.3396993
• Log P: 1.713943
• Molar Refractivity: 109.3746 cm^3
• Polarizability: 37.262787 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds