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

• ChemBase ID: 206469
• Molecular Formular: C23H31N3S
• Molecular Mass: 381.57734
• Monoisotopic Mass: 381.22386901
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=S)N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C23H31N3S/c1-16-7-9-20(10-8-16)24-23(27)26-12-4-5-17-13-18-14-19(22(17)26)15-25-11-3-2-6-21(18)25/h7-10,13,18-19,21-22H,2-6,11-12,14-15H2,1H3,(H,24,27)/t18-,19-,21-,22-/m1/s1
• InChIKey: XHWQQIQHOPLJDJ-UGESXGAOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262379
• PubChem CID: 5303918

CALCULATED PROPERTIES

• Acid pKa: 9.127303
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1955581
• LogD (pH = 7.4): 2.5041058
• Log P: 3.830353
• Molar Refractivity: 119.5309 cm^3
• Polarizability: 45.686867 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds