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

• ChemBase ID: 749024
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-25-10-11-27-14-19(24)23-13-18(16-4-3-5-17(12-16)26-2)21-20(23)15-6-8-22(21)9-7-15/h3-5,12,15,18,20-21H,6-11,13-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: MPHZKOYYHHHRRC-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.764765
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4424647
• LogD (pH = 7.4): 0.31522852
• Log P: 0.9752739
• Molar Refractivity: 103.2677 cm^3
• Polarizability: 40.56666 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.6
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7