(2R,3R,6R)-3-(3-methoxyphenyl)-5-(oxane-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 490710
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)C1CCOCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-18-4-2-3-17(13-18)19-14-24(22(25)16-7-11-27-12-8-16)20-15-5-9-23(10-6-15)21(19)20/h2-4,13,15-16,19-21H,5-12,14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: QEVNDCGERUTHQK-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(oxane-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(oxane-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.88

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8464177
• LogD (pH = 7.4): 0.91734606
• Log P: 1.6173767
• Molar Refractivity: 104.5215 cm^3
• Polarizability: 40.97957 Å^3
• Polar Surface Area: 42.01 Å^2