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

• ChemBase ID: 206111
• Molecular Formular: C22H29N3S
• Molecular Mass: 367.55076
• Monoisotopic Mass: 367.20821894
• SMILES: C(=S)(N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1)Nc1ccccc1
• Canonical SMILES: S=C(N1CCCC2=C[C@@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Nc1ccccc1
• InChI: InChI=1S/C22H29N3S/c26-22(23-19-8-2-1-3-9-19)25-12-6-7-16-13-17-14-18(21(16)25)15-24-11-5-4-10-20(17)24/h1-3,8-9,13,17-18,20-21H,4-7,10-12,14-15H2,(H,23,26)/t17-,18-,20-,21-/m1/s1
• InChIKey: KVDDNZXYTULNOJ-VURPSTOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262021
• PubChem CID: 5303916

CALCULATED PROPERTIES

• Acid pKa: 9.11987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68221796
• LogD (pH = 7.4): 1.9908702
• Log P: 3.313599
• Molar Refractivity: 114.4897 cm^3
• Polarizability: 43.921024 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