3-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 569627
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1([C@@H]2[C@@H]3[C@H]2CNC3)n(nc(n1)CCc1ccccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c24-26(25)9-8-14(12-26)23-19(18-15-10-20-11-16(15)18)21-17(22-23)7-6-13-4-2-1-3-5-13/h1-5,14-16,18,20H,6-12H2/t14?,15-,16+,18+
• InChIKey: AGMPEDUEOCLURU-ZTINDPLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-yl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• Synonyms: (1R*,5S*,6r*)-6-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.428098
• LogD (pH = 7.4): -2.026085
• Log P: 0.9326536
• Molar Refractivity: 111.4451 cm^3
• Polarizability: 39.395405 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -1.09
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5