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

• ChemBase ID: 206022
• Molecular Formular: C24H31N3OS
• Molecular Mass: 409.58744
• Monoisotopic Mass: 409.21878363
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H31N3OS/c1-16(28)17-7-9-21(10-8-17)25-24(29)27-12-4-5-18-13-19-14-20(23(18)27)15-26-11-3-2-6-22(19)26/h7-10,13,19-20,22-23H,2-6,11-12,14-15H2,1H3,(H,25,29)/t19-,20-,22-,23-/m1/s1
• InChIKey: KEECMEYAPMBZSF-OHUMZHCVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261932
• PubChem CID: 6353793

CALCULATED PROPERTIES

• Acid pKa: 9.078815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24034005
• LogD (pH = 7.4): 1.5495987
• Log P: 2.8524408
• Molar Refractivity: 124.8925 cm^3
• Polarizability: 47.626778 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds