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

• ChemBase ID: 754929
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CCOC
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O2/c1-22-12-11-21-13-17(14-3-5-16(23-2)6-4-14)19-18(21)15-7-9-20(19)10-8-15/h3-6,15,17-19H,7-13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: ZDYSKOWBTPROLY-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7908344
• LogD (pH = 7.4): -0.48074186
• Log P: 1.9225011
• Molar Refractivity: 92.5431 cm^3
• Polarizability: 36.427692 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.07
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5