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

• ChemBase ID: 369678
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1scnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cncs1
• InChI: InChI=1S/C20H21N3O3S/c24-20(17-8-21-10-27-17)23-9-14(13-1-2-15-16(7-13)26-11-25-15)19-18(23)12-3-5-22(19)6-4-12/h1-2,7-8,10,12,14,18-19H,3-6,9,11H2/t14-,18+,19+/m0/s1
• InChIKey: LUMCLISISFIHOP-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.060303856
• LogD (pH = 7.4): 1.4177476
• Log P: 1.6226823
• Molar Refractivity: 100.7375 cm^3
• Polarizability: 38.969955 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.89
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2