3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 191178
• Molecular Formular: C29H32N2O3S
• Molecular Mass: 488.64098
• Monoisotopic Mass: 488.21336389
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(CN3[C@@H]4C[C@](C3)(CC(C4)(C)C)C)c(c(c2)CC)O)oc1
• Canonical SMILES: CCc1cc2c(c(c1O)CN1C[C@]3(C[C@@H]1CC(C3)(C)C)C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C29H32N2O3S/c1-5-17-10-19-25(33)21(27-30-22-8-6-7-9-23(22)35-27)14-34-26(19)20(24(17)32)13-31-16-29(4)12-18(31)11-28(2,3)15-29/h6-10,14,18,32H,5,11-13,15-16H2,1-4H3/t18-,29-/m0/s1
• InChIKey: NTZFNDLXFGNPJK-YRVHBCJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-{[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl}chromen-4-one

Database IDs

• PubChem SID: 164247088
• PubChem CID: 1769499

CALCULATED PROPERTIES

• Acid pKa: 5.5406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9925056
• LogD (pH = 7.4): 5.3011384
• Log P: 5.294725
• Molar Refractivity: 139.0289 cm^3
• Polarizability: 55.11301 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds