(2R,3'R,4'R,6'R)-3'-benzoyl-4'-(4-methoxyphenyl)-1,3-dihydro-7'-thia-2'-azaspiro[indene-2,5'-tricyclo[6.4.0.02,6]dodecane]-1'(12'),8',10'-triene-1,3-dione

• ChemBase ID: 194142
• Molecular Formular: C32H23NO4S
• Molecular Mass: 517.59432
• Monoisotopic Mass: 517.13477922
• SMILES: [C@@]12([C@@H]3N([C@H]([C@@H]2c2ccc(cc2)OC)C(=O)c2ccccc2)c2c(S3)cccc2)C(=O)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C(=O)c2ccccc2)N2[C@@H]([C@@]31C(=O)c1c(C3=O)cccc1)Sc1c2cccc1
• InChI: InChI=1S/C32H23NO4S/c1-37-21-17-15-19(16-18-21)26-27(28(34)20-9-3-2-4-10-20)33-24-13-7-8-14-25(24)38-31(33)32(26)29(35)22-11-5-6-12-23(22)30(32)36/h2-18,26-27,31H,1H3/t26-,27+,31+/m0/s1
• InChIKey: HVQFYVSVNPLREU-SWFBWHSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3'R,4'R,6'R)-3'-benzoyl-4'-(4-methoxyphenyl)-1,3-dihydro-7'-thia-2'-azaspiro[indene-2,5'-tricyclo[6.4.0.0^2,^6]dodecane]-1'(12'),8',10'-triene-1,3-dione
• IUPAC Traditional name: (2R,3'R,4'R,6'R)-3'-benzoyl-4'-(4-methoxyphenyl)-7'-thia-2'-azaspiro[indene-2,5'-tricyclo[6.4.0.0^2,^6]dodecane]-1'(12'),8',10'-triene-1,3-dione

Database IDs

• PubChem SID: 164250052
• PubChem CID: 16398250

CALCULATED PROPERTIES

• Acid pKa: 14.383699
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.328494
• LogD (pH = 7.4): 6.328494
• Log P: 6.328494
• Molar Refractivity: 148.3532 cm^3
• Polarizability: 56.675766 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds