(2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

• ChemBase ID: 190708
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: N1(C2(C([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=S)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=S)N1N=C(C2C1(O)C[C@@H]1[C@@H]2C1(C)C)C
• InChI: InChI=1S/C17H20FN3OS/c1-9-13-14-12(16(14,2)3)8-17(13,22)21(20-9)15(23)19-11-6-4-10(18)5-7-11/h4-7,12-14,22H,8H2,1-3H3,(H,19,23)/t12-,13?,14-,17?/m1/s1
• InChIKey: NBEDDHCHYMEBLM-SMOJQAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide
• IUPAC Traditional name: (2R,4R)-N-(4-fluorophenyl)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide

Database IDs

• PubChem SID: 164246618
• PubChem CID: 16397581

CALCULATED PROPERTIES

• Acid pKa: 9.201723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.484467
• LogD (pH = 7.4): 3.478101
• Log P: 3.4845624
• Molar Refractivity: 92.5044 cm^3
• Polarizability: 35.1152 Å^3
• Polar Surface Area: 47.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds