(2R,3R,6R)-5-(1H-indol-5-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 452371
• Molecular Formular: C24H27N3
• Molecular Mass: 357.49128
• Monoisotopic Mass: 357.22049788
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C24H27N3/c1-2-4-18(5-3-1)21-16-27(23-19-9-12-26(13-10-19)24(21)23)15-17-6-7-22-20(14-17)8-11-25-22/h1-8,11,14,19,21,23-25H,9-10,12-13,15-16H2/t21-,23+,24+/m0/s1
• InChIKey: RXKSAMSENPLMCX-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1H-indol-5-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1H-indol-5-ylmethyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(1H-indol-5-ylmethyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07248611
• LogD (pH = 7.4): 0.9041313
• Log P: 3.950383
• Molar Refractivity: 110.7355 cm^3
• Polarizability: 44.457 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -3.87
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 3