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

• ChemBase ID: 824102
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C1CCOCC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-26-19-5-3-2-4-17(19)18-14-24(22(25)16-8-12-27-13-9-16)20-15-6-10-23(11-7-15)21(18)20/h2-5,15-16,18,20-21H,6-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: WRRGMZFQGZBJFZ-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82894653
• LogD (pH = 7.4): 0.9326743
• Log P: 1.6173767
• Molar Refractivity: 104.5215 cm^3
• Polarizability: 40.97973 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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