ethyl 4-{[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioyl]amino}benzoate

• ChemBase ID: 204993
• Molecular Formular: C25H33N3O2S
• Molecular Mass: 439.61342
• Monoisotopic Mass: 439.22934831
• SMILES: C(=S)(N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=S)N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C25H33N3O2S/c1-2-30-24(29)17-8-10-21(11-9-17)26-25(31)28-13-5-6-18-14-19-15-20(23(18)28)16-27-12-4-3-7-22(19)27/h8-11,14,19-20,22-23H,2-7,12-13,15-16H2,1H3,(H,26,31)/t19-,20+,22+,23+/m0/s1
• InChIKey: FXFWLFLEWLWTAF-KKSHJYNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-ene-3-carbothioylamino]benzoate

Database IDs

• PubChem SID: 164260903
• PubChem CID: 16401269

CALCULATED PROPERTIES

• Acid pKa: 9.063576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0431652
• LogD (pH = 7.4): 2.3526623
• Log P: 3.6479304
• Molar Refractivity: 131.2636 cm^3
• Polarizability: 50.13724 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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