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

• ChemBase ID: 554382
• Molecular Formular: C23H23N3OS
• Molecular Mass: 389.51322
• Monoisotopic Mass: 389.15618337
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccc2c(c1)scn2
• InChI: InChI=1S/C23H23N3OS/c27-23(17-6-7-19-20(12-17)28-14-24-19)26-13-18(15-4-2-1-3-5-15)22-21(26)16-8-10-25(22)11-9-16/h1-7,12,14,16,18,21-22H,8-11,13H2/t18-,21+,22+/m0/s1
• InChIKey: XNRUNWDWQRYLQE-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1,3-benzothiazole-6-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1,3-benzothiazole-6-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(1,3-benzothiazol-6-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6975084
• LogD (pH = 7.4): 2.4716449
• Log P: 3.3484426
• Molar Refractivity: 111.0488 cm^3
• Polarizability: 43.976578 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.76
• LOG S: -4.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2