methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate

• ChemBase ID: 562778
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(c2c(C(=O)OC)cccn2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: COC(=O)c1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-22(26)17-8-5-11-23-21(17)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: PWSRVRUAIUZULD-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxylate
• Synonyms: methyl 2-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34151712
• LogD (pH = 7.4): 2.0391846
• Log P: 3.3985302
• Molar Refractivity: 105.7168 cm^3
• Polarizability: 40.42141 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -3.66
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4