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

• ChemBase ID: 534005
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nccs1
• Canonical SMILES: c1csc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O2S/c1-2-15-16(24-11-23-15)9-13(1)14-10-22(19-20-5-8-25-19)17-12-3-6-21(7-4-12)18(14)17/h1-2,5,8-9,12,14,17-18H,3-4,6-7,10-11H2/t14-,17+,18+/m0/s1
• InChIKey: MUKZTKWQLWRHAV-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39890295
• LogD (pH = 7.4): 2.172325
• Log P: 2.9845443
• Molar Refractivity: 95.9835 cm^3
• Polarizability: 37.14308 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -3.07
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2