1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase ID: 739183
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: N1(C(=O)Cc2nc(n[nH]2)C)[C@H]2[C@@H](CN(CC2)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CC[C@@H]2[C@@H](C1)CCCN2C(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C20H26FN5O/c1-14-22-19(24-23-14)11-20(27)26-9-2-3-16-13-25(10-8-18(16)26)12-15-4-6-17(21)7-5-15/h4-7,16,18H,2-3,8-13H2,1H3,(H,22,23,24)/t16-,18-/m1/s1
• InChIKey: CAPIQZZGKGXTOY-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-1-yl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-6-[(4-fluorophenyl)methyl]-octahydro-1,6-naphthyridin-1-yl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanone
• Synonyms: (4aR*,8aR*)-6-(4-fluorobenzyl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.980636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60967606
• LogD (pH = 7.4): 1.164411
• Log P: 1.7510196
• Molar Refractivity: 103.5102 cm^3
• Polarizability: 38.817406 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.42
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4