(2S,4R)-3,3,9-trimethyl-7-(4-methylbenzenesulfonyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

• ChemBase ID: 185021
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C17H20N2O2S/c1-10-5-7-12(8-6-10)22(20,21)19-14-9-13-16(17(13,3)4)15(14)11(2)18-19/h5-8,13,16H,9H2,1-4H3/t13-,16-/m1/s1
• InChIKey: CNRMRERKEDOXIR-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-3,3,9-trimethyl-7-(4-methylbenzenesulfonyl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene
• IUPAC Traditional name: (2S,4R)-3,3,9-trimethyl-7-(4-methylbenzenesulfonyl)-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene

Database IDs

• PubChem SID: 164240931
• PubChem CID: 872657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8761048
• LogD (pH = 7.4): 2.8761835
• Log P: 2.8761845
• Molar Refractivity: 87.0288 cm^3
• Polarizability: 33.817398 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds