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

• ChemBase ID: 388395
• Molecular Formular: C19H23N3S
• Molecular Mass: 325.47102
• Monoisotopic Mass: 325.16126875
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1nccs1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccs1
• InChI: InChI=1S/C19H23N3S/c1-13-2-4-14(5-3-13)16-12-22(19-20-8-11-23-19)17-15-6-9-21(10-7-15)18(16)17/h2-5,8,11,15-18H,6-7,9-10,12H2,1H3/t16-,17-,18-/m1/s1
• InChIKey: OCHFGPDHGKHHAJ-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89400417
• LogD (pH = 7.4): 2.6167789
• Log P: 3.8747323
• Molar Refractivity: 95.2578 cm^3
• Polarizability: 36.42682 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.37
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2