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

• ChemBase ID: 205262
• Molecular Formular: C24H33N3OS
• Molecular Mass: 411.60332
• Monoisotopic Mass: 411.23443369
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C24H33N3OS/c1-2-28-21-10-8-20(9-11-21)25-24(29)27-13-5-6-17-14-18-15-19(23(17)27)16-26-12-4-3-7-22(18)26/h8-11,14,18-19,22-23H,2-7,12-13,15-16H2,1H3,(H,25,29)/t18-,19-,22-,23-/m1/s1
• InChIKey: DXSWMNINNXBTCY-DAVBRLECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261172
• PubChem CID: 5303920

CALCULATED PROPERTIES

• Acid pKa: 9.100339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88157487
• LogD (pH = 7.4): 2.1905093
• Log P: 3.5038724
• Molar Refractivity: 125.7015 cm^3
• Polarizability: 48.256187 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds