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

• ChemBase ID: 204641
• Molecular Formular: C22H28ClN3S
• Molecular Mass: 401.99582
• Monoisotopic Mass: 401.16924659
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1c(Cl)cccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN3S/c23-18-7-1-2-8-19(18)24-22(27)26-11-5-6-15-12-16-13-17(21(15)26)14-25-10-4-3-9-20(16)25/h1-2,7-8,12,16-17,20-21H,3-6,9-11,13-14H2,(H,24,27)/t16-,17-,20-,21-/m1/s1
• InChIKey: KEATZXBGXZSMPR-DEPWHIHDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260551
• PubChem CID: 16401180

CALCULATED PROPERTIES

• Acid pKa: 9.00978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2876422
• LogD (pH = 7.4): 2.598042
• Log P: 3.8657687
• Molar Refractivity: 119.2945 cm^3
• Polarizability: 45.75595 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