N-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}acetamide

• ChemBase ID: 638782
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O2/c1-13-3-5-15(6-4-13)17-12-23(18(25)11-21-14(2)24)19-16-7-9-22(10-8-16)20(17)19/h3-6,16-17,19-20H,7-12H2,1-2H3,(H,21,24)/t17-,19+,20+/m0/s1
• InChIKey: WSEPYKYOKBXGOQ-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0731938
• LogD (pH = 7.4): -0.3144944
• Log P: 0.7621803
• Molar Refractivity: 97.1523 cm^3
• Polarizability: 37.78821 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.37
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3