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

• ChemBase ID: 209420
• 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)Nc1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)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)18-7-5-9-21(15-18)26-25(31)28-12-6-8-17-13-19-14-20(23(17)28)16-27-11-4-3-10-22(19)27/h5,7,9,13,15,19-20,22-23H,2-4,6,8,10-12,14,16H2,1H3,(H,26,31)/t19-,20-,22-,23-/m1/s1
• InChIKey: DBISAYQKMULERW-OHUMZHCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(1R,2S,9S,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 3-[(1R,2S,9S,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: 164265330
• PubChem CID: 6352804

CALCULATED PROPERTIES

• Acid pKa: 9.026925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0436443
• LogD (pH = 7.4): 2.3537457
• Log P: 3.6303842
• Molar Refractivity: 131.2636 cm^3
• Polarizability: 50.137394 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