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

• ChemBase ID: 450512
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nccs1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccs1
• InChI: InChI=1S/C19H23N3OS/c1-23-15-4-2-3-14(11-15)16-12-22(19-20-7-10-24-19)17-13-5-8-21(9-6-13)18(16)17/h2-4,7,10-11,13,16-18H,5-6,8-9,12H2,1H3/t16-,17-,18-/m1/s1
• InChIKey: ASYSLPMBPCYBFD-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1,3-thiazol-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(1,3-thiazol-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-3-(3-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): 0.48834696
• LogD (pH = 7.4): 2.260522
• Log P: 3.2036395
• Molar Refractivity: 96.6798 cm^3
• Polarizability: 37.1799 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