(2R,3R,6R)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 629585
• Molecular Formular: C20H23N3OS2
• Molecular Mass: 385.54612
• Monoisotopic Mass: 385.12825437
• SMILES: N1(C(=O)c2nc(sc2)SC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H23N3OS2/c1-25-20-21-16(12-26-20)19(24)23-11-15(13-5-3-2-4-6-13)18-17(23)14-7-9-22(18)10-8-14/h2-6,12,14-15,17-18H,7-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: AQUTYPRODZURNC-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0856631
• LogD (pH = 7.4): 2.8512025
• Log P: 3.565327
• Molar Refractivity: 107.0467 cm^3
• Polarizability: 41.376022 Å^3
• Polar Surface Area: 36.44 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: 2.53
• LOG S: -4.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3