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

• ChemBase ID: 847842
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCNCC1
• InChI: InChI=1S/C21H31N3O/c1-25-18-4-2-15(3-5-18)19-14-24(17-6-10-22-11-7-17)20-16-8-12-23(13-9-16)21(19)20/h2-5,16-17,19-22H,6-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: UAKQKJBSOSJQHI-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.9555407
• LogD (pH = 7.4): -2.8789139
• Log P: 1.6132348
• Molar Refractivity: 101.656 cm^3
• Polarizability: 40.23209 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.25
• LOG S: -2.6
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1