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

• ChemBase ID: 864990
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C24H26N4O/c1-15-2-4-16(5-3-15)19-13-28(22-17-8-10-27(11-9-17)23(19)22)24(29)18-6-7-20-21(12-18)26-14-25-20/h2-7,12,14,17,19,22-23H,8-11,13H2,1H3,(H,25,26)/t19-,22-,23-/m1/s1
• InChIKey: DMIIDNLXZDAGKH-UEVCKROQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(1H-1,3-benzodiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(1H-1,3-benzodiazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(1H-benzimidazol-5-ylcarbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24640855
• LogD (pH = 7.4): 2.098617
• Log P: 3.0078962
• Molar Refractivity: 113.9298 cm^3
• Polarizability: 44.77667 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2