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

• ChemBase ID: 849538
• Molecular Formular: C25H27N3
• Molecular Mass: 369.50198
• Monoisotopic Mass: 369.22049788
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H27N3/c1-2-6-18(7-3-1)22-17-28(24-20-12-14-27(15-13-20)25(22)24)16-21-11-10-19-8-4-5-9-23(19)26-21/h1-11,20,22,24-25H,12-17H2/t22-,24+,25+/m0/s1
• InChIKey: CPRWVZMXTIZNJZ-ICDZXHCJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42669147
• LogD (pH = 7.4): 1.8729398
• Log P: 4.0907474
• Molar Refractivity: 113.0481 cm^3
• Polarizability: 45.876232 Å^3
• Polar Surface Area: 19.37 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: 3.54
• LOG S: -3.91
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3