3-{3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl}-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 189708
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)CCn1c(=O)sc2c1cccc2)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=O)CCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-11-17-14(10-12-18(17)20(12,2)3)23(21-11)16(24)8-9-22-13-6-4-5-7-15(13)26-19(22)25/h4-7,12,18H,8-10H2,1-3H3/t12-,18-/m1/s1
• InChIKey: OWHJFFOIAGJQFZ-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propyl}-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 3-{3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propyl}-1,3-benzothiazol-2-one

Database IDs

• PubChem SID: 164245618
• PubChem CID: 1795677

CALCULATED PROPERTIES

• Acid pKa: 17.651358
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.545118
• LogD (pH = 7.4): 2.5451205
• Log P: 2.5451205
• Molar Refractivity: 102.2013 cm^3
• Polarizability: 38.89311 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds