2-methoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 331867
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O2/c1-13-3-5-14(6-4-13)16-11-21(17(22)12-23-2)18-15-7-9-20(10-8-15)19(16)18/h3-6,15-16,18-19H,7-12H2,1-2H3/t16-,18-,19-/m1/s1
• InChIKey: VBYBSUDWWZVTBP-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3S*,3aR*,7aR*)-1-(methoxyacetyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.781923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0671765
• LogD (pH = 7.4): 0.7012435
• Log P: 1.6933421
• Molar Refractivity: 90.8022 cm^3
• Polarizability: 35.430183 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3