(2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.02,7.011,16]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one

• ChemBase ID: 201964
• Molecular Formular: C20H23NOS2
• Molecular Mass: 357.53272
• Monoisotopic Mass: 357.12210636
• SMILES: C12(C3=C(N4[C@](C1)(c1c(CC4)cccc1)C)CCCC3=O)SCCS2
• Canonical SMILES: O=C1CCCC2=C1C1(SCCS1)C[C@]1(N2CCc2c1cccc2)C
• InChI: InChI=1S/C20H23NOS2/c1-19-13-20(23-11-12-24-20)18-16(7-4-8-17(18)22)21(19)10-9-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3/t19-/m1/s1
• InChIKey: DAILSGQYKNVYKT-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one
• IUPAC Traditional name: (2R,10'R)-10'-methyl-1'-azaspiro[1,3-dithiolane-2,8'-tetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadecane]-2'(7'),11'(16'),12',14'-tetraen-6'-one

Database IDs

• PubChem SID: 164257874
• PubChem CID: 7088441

CALCULATED PROPERTIES

• Acid pKa: 19.529606
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2313778
• LogD (pH = 7.4): 4.153862
• Log P: 4.1968064
• Molar Refractivity: 105.0899 cm^3
• Polarizability: 40.22204 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds