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

• ChemBase ID: 483436
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c1(N2C[C@H]3[C@H](CC2)CCCC3)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H23FN4O/c1-25-18-7-6-14(10-16(18)20)17-11-21-23-19(22-17)24-9-8-13-4-2-3-5-15(13)12-24/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3/t13-,15-/m0/s1
• InChIKey: QHYQBFLYYZIWCE-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.802572
• LogD (pH = 7.4): 3.80267
• Log P: 3.8026712
• Molar Refractivity: 96.966 cm^3
• Polarizability: 37.03198 Å^3
• Polar Surface Area: 51.14 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: 4.59
• LOG S: -4.98
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 2