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

• ChemBase ID: 220090
• 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)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C22H28FN3S/c23-18-6-3-7-19(13-18)24-22(27)26-10-4-5-15-11-16-12-17(21(15)26)14-25-9-2-1-8-20(16)25/h3,6-7,11,13,16-17,20-21H,1-2,4-5,8-10,12,14H2,(H,24,27)/t16-,17-,20-,21-/m1/s1
• InChIKey: SFZKSMYOHLQJPL-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276000
• PubChem CID: 17571942

CALCULATED PROPERTIES

• Acid pKa: 9.019562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82616246
• LogD (pH = 7.4): 2.136391
• Log P: 3.4092166
• Molar Refractivity: 114.7061 cm^3
• Polarizability: 43.522358 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds