(1R,2S,9S,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 200964
• Molecular Formular: C22H28FN3S
• Molecular Mass: 385.5412232
• Monoisotopic Mass: 385.19879713
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C22H28FN3S/c23-18-6-8-19(9-7-18)24-22(27)26-11-3-4-15-12-16-13-17(21(15)26)14-25-10-2-1-5-20(16)25/h6-9,12,16-17,20-21H,1-5,10-11,13-14H2,(H,24,27)/t16-,17-,20-,21-/m1/s1
• InChIKey: QDUXNYYNRFYEGY-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide
• IUPAC Traditional name: (1R,2S,9S,10R)-N-(4-fluorophenyl)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioamide

Database IDs

• PubChem SID: 164256874
• PubChem CID: 16399750

CALCULATED PROPERTIES

• Acid pKa: 9.0797825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82538277
• LogD (pH = 7.4): 2.1346266
• Log P: 3.437946
• Molar Refractivity: 114.7061 cm^3
• Polarizability: 43.52208 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds