(4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 480706
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(cnn1cc(cn2)CN1[C@H]2[C@H](OCC1)CCCC2)c1ccccc1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)N(CCO2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-6-17(7-3-1)18-13-23-25-15-16(12-22-21(18)25)14-24-10-11-26-20-9-5-4-8-19(20)24/h1-3,6-7,12-13,15,19-20H,4-5,8-11,14H2/t19-,20-/m1/s1
• InChIKey: OPUFAGGIUBBUMR-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8697891
• LogD (pH = 7.4): 3.2738423
• Log P: 3.4375632
• Molar Refractivity: 112.6104 cm^3
• Polarizability: 40.698875 Å^3
• Polar Surface Area: 42.66 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: 1.81
• LOG S: -2.28
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3