3-[(2R,3R,6R)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 629748
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H29N5O/c1-2-23-22-24-11-15(12-25-22)13-27-14-19(17-4-3-5-18(28)10-17)21-20(27)16-6-8-26(21)9-7-16/h3-5,10-12,16,19-21,28H,2,6-9,13-14H2,1H3,(H,23,24,25)/t19-,20+,21+/m0/s1
• InChIKey: QYVVBNYIRAIZMV-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-((3R*,3aR*,7aR*)-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0995035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3144634
• LogD (pH = 7.4): 0.27007103
• Log P: 1.7633578
• Molar Refractivity: 113.1826 cm^3
• Polarizability: 42.761414 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -1.63
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5