2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 562334
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-24-11-12-25-14-18(23)22-13-17(15-5-3-2-4-6-15)20-19(22)16-7-9-21(20)10-8-16/h2-6,16-17,19-20H,7-14H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: WEUVFOQTGCFLSP-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyethoxy)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-[(2-methoxyethoxy)acetyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.764765
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5970799
• LogD (pH = 7.4): 0.17387389
• Log P: 1.1329452
• Molar Refractivity: 96.8045 cm^3
• Polarizability: 38.04214 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6