3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase ID: 632112
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O/c1-16-5-7-18(8-6-16)21-15-27(22-19-9-11-26(12-10-19)23(21)22)24(28)20-4-2-3-17(13-20)14-25/h2-8,13,19,21-23H,9-12,15H2,1H3/t21-,22-,23-/m1/s1
• InChIKey: ROHGSJHUVVZBTL-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88942665
• LogD (pH = 7.4): 2.6626241
• Log P: 3.5777342
• Molar Refractivity: 110.7409 cm^3
• Polarizability: 42.271404 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.78
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2