(2R,3R,6R)-3-(4-methoxyphenyl)-5-(quinolin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 582094
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H27N3O/c1-29-20-9-6-17(7-10-20)21-16-28(24-19-12-14-27(15-13-19)25(21)24)23-11-8-18-4-2-3-5-22(18)26-23/h2-11,19,21,24-25H,12-16H2,1H3/t21-,24+,25+/m0/s1
• InChIKey: DFKFQSYHQTZTEQ-FTBPSBKWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3630427
• LogD (pH = 7.4): 3.0161052
• Log P: 4.612709
• Molar Refractivity: 116.2329 cm^3
• Polarizability: 46.089314 Å^3
• Polar Surface Area: 28.6 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: 3.46
• LOG S: -3.96
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3