(2R)-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: 185115
• Molecular Formular: C19H21NOS2
• Molecular Mass: 343.50614
• Monoisotopic Mass: 343.1064563
• SMILES: C12(C3=C(N4C(C1)c1c(CC4)cccc1)CCCC3=O)SCCS2
• Canonical SMILES: O=C1CCCC2=C1C1(SCCS1)CC1N2CCc2c1cccc2
• InChI: InChI=1S/C19H21NOS2/c21-17-7-3-6-15-18(17)19(22-10-11-23-19)12-16-14-5-2-1-4-13(14)8-9-20(15)16/h1-2,4-5,16H,3,6-12H2
• InChIKey: DWJVNFIPXHDTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-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)-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: 164241025
• PubChem CID: 5094427

CALCULATED PROPERTIES

• Acid pKa: 19.51982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.184695
• LogD (pH = 7.4): 3.8928397
• Log P: 3.9162297
• Molar Refractivity: 100.4517 cm^3
• Polarizability: 38.378887 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