2-oxo-N-phenyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetamide

• ChemBase ID: 637934
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-22(24-18-9-5-2-6-10-18)23(28)26-15-19(16-7-3-1-4-8-16)21-20(26)17-11-13-25(21)14-12-17/h1-10,17,19-21H,11-15H2,(H,24,27)/t19-,20-,21-/m1/s1
• InChIKey: QPTLUIBMMKOIFM-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-phenyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• IUPAC Traditional name: 2-oxo-N-phenyl-2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• Synonyms: 2-oxo-N-phenyl-2-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35850817
• LogD (pH = 7.4): 2.1117444
• Log P: 2.7479382
• Molar Refractivity: 109.3798 cm^3
• Polarizability: 41.92528 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: 2.71
• LOG S: -4.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3