5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazin-2-ol

• ChemBase ID: 376739
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-17-11-21-16(10-22-17)20(26)24-12-15(13-4-2-1-3-5-13)19-18(24)14-6-8-23(19)9-7-14/h1-5,10-11,14-15,18-19H,6-9,12H2,(H,22,25)/t15-,18+,19+/m0/s1
• InChIKey: LRRUCQQSQQBRRC-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0634214
• LogD (pH = 7.4): 0.7033303
• Log P: 1.324222
• Molar Refractivity: 97.5867 cm^3
• Polarizability: 37.498535 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.65
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2