(4aS,8aR)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-decahydroisoquinoline

• ChemBase ID: 364424
• Molecular Formular: C18H21FN4
• Molecular Mass: 312.3845432
• Monoisotopic Mass: 312.17502491
• SMILES: c1(N2C[C@H]3[C@H](CC2)CCCC3)nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C18H21FN4/c19-16-8-4-3-7-15(16)17-11-20-22-18(21-17)23-10-9-13-5-1-2-6-14(13)12-23/h3-4,7-8,11,13-14H,1-2,5-6,9-10,12H2/t13-,14-/m0/s1
• InChIKey: JJEPHLGVZRKLNA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9603183
• LogD (pH = 7.4): 3.9603422
• Log P: 3.9603424
• Molar Refractivity: 90.5028 cm^3
• Polarizability: 34.519665 Å^3
• Polar Surface Area: 41.91 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: 4.68
• LOG S: -4.98
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2