(1R,2S,9S,10R)-N-(2,5-dimethoxyphenyl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

• ChemBase ID: 205066
• Molecular Formular: C24H33N3O2S
• Molecular Mass: 427.60272
• Monoisotopic Mass: 427.22934831
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)OC
• InChI: InChI=1S/C24H33N3O2S/c1-28-19-8-9-22(29-2)20(14-19)25-24(30)27-11-5-6-16-12-17-13-18(23(16)27)15-26-10-4-3-7-21(17)26/h8-9,12,14,17-18,21,23H,3-7,10-11,13,15H2,1-2H3,(H,25,30)/t17-,18-,21-,23-/m1/s1
• InChIKey: JILIKVVEDRWWEM-SVVKQXANSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260976
• PubChem CID: 5303159

CALCULATED PROPERTIES

• Acid pKa: 10.852629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3642305
• LogD (pH = 7.4): 1.6694009
• Log P: 3.5706224
• Molar Refractivity: 127.4161 cm^3
• Polarizability: 48.913403 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds