4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 668281
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C21H28N2O3S/c24-21(17-8-12-27(25,26)13-9-17)23-14-18(15-4-2-1-3-5-15)20-19(23)16-6-10-22(20)11-7-16/h1-5,16-20H,6-14H2/t18-,19+,20+/m0/s1
• InChIKey: GZBWKIGUQYXJDV-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: (3R*,3aR*,7aR*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81218106
• LogD (pH = 7.4): 0.5207601
• Log P: 0.6539053
• Molar Refractivity: 105.4128 cm^3
• Polarizability: 41.949173 Å^3
• Polar Surface Area: 57.69 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: 1.47
• LOG S: -3.29
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2