(4aR,8aR)-4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 578145
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)F)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCO[C@H]2[C@H]1CCCC2)n1cccn1
• InChI: InChI=1S/C18H22FN3O/c19-15-6-7-16(22-9-3-8-20-22)14(12-15)13-21-10-11-23-18-5-2-1-4-17(18)21/h3,6-9,12,17-18H,1-2,4-5,10-11,13H2/t17-,18-/m1/s1
• InChIKey: MGFHCVVEFZLWLU-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6400394
• LogD (pH = 7.4): 3.1278574
• Log P: 3.3391316
• Molar Refractivity: 88.3367 cm^3
• Polarizability: 34.385326 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.77
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3