3-[(2R,3R,6R)-5-(2-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 592682
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cnc(nc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C21H24N4O2/c1-13-22-10-16(11-23-13)21(27)25-12-18(15-3-2-4-17(26)9-15)20-19(25)14-5-7-24(20)8-6-14/h2-4,9-11,14,18-20,26H,5-8,12H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: KIVFQYWZAJZHHO-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.455492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7723183
• LogD (pH = 7.4): 0.9515029
• Log P: 1.316069
• Molar Refractivity: 103.2477 cm^3
• Polarizability: 39.254837 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: 0.5
• LOG S: -1.7
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2