(1S,9aR)-1-(4H-1,2,4-triazol-4-ylmethyl)-octahydro-1H-quinolizine

• ChemBase ID: 712165
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: n1(cnnc1)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)Cn1cnnc1
• InChI: InChI=1S/C12H20N4/c1-2-6-16-7-3-4-11(12(16)5-1)8-15-9-13-14-10-15/h9-12H,1-8H2/t11-,12+/m0/s1
• InChIKey: RULBDTPEOJIPDF-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-(4H-1,2,4-triazol-4-ylmethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-(1,2,4-triazol-4-ylmethyl)-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-(4H-1,2,4-triazol-4-ylmethyl)octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8662846
• LogD (pH = 7.4): -1.7246288
• Log P: 0.557097
• Molar Refractivity: 66.1082 cm^3
• Polarizability: 24.665264 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.19
• LOG S: 0.04
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 2