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

• ChemBase ID: 821567
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nccs1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccs1
• InChI: InChI=1S/C19H23N3OS/c1-23-15-4-2-13(3-5-15)16-12-22(19-20-8-11-24-19)17-14-6-9-21(10-7-14)18(16)17/h2-5,8,11,14,16-18H,6-7,9-10,12H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: PRUTVJBJFIDVAQ-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35148978
• LogD (pH = 7.4): 2.1075575
• Log P: 3.2036395
• Molar Refractivity: 96.6798 cm^3
• Polarizability: 37.179306 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: 2.74
• LOG S: -3.02
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3