(4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline

• ChemBase ID: 325148
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H23FN4O/c20-17-7-5-14(6-8-17)11-24-13-18(21-22-24)19(25)23-10-9-15-3-1-2-4-16(15)12-23/h5-8,13,15-16H,1-4,9-12H2/t15-,16-/m0/s1
• InChIKey: ZABDRYRWIMFRIK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4990172
• LogD (pH = 7.4): 3.4990172
• Log P: 3.4990172
• Molar Refractivity: 105.2092 cm^3
• Polarizability: 35.258358 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.81
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3