bis[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]ethane-1,2-dione

• ChemBase ID: 182503
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1([C@]2([C@H]([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=O)C(=O)N1[C@]2([C@H]([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O
• Canonical SMILES: CC1=NN([C@]2([C@@H]1[C@@H]1[C@H](C1(C)C)C2)O)C(=O)C(=O)N1N=C([C@@H]2[C@@]1(O)C[C@@H]1[C@@H]2C1(C)C)C
• InChI: InChI=1S/C22H30N4O4/c1-9-13-15-11(19(15,3)4)7-21(13,29)25(23-9)17(27)18(28)26-22(30)8-12-16(20(12,5)6)14(22)10(2)24-26/h11-16,29-30H,7-8H2,1-6H3/t11-,12-,13+,14+,15-,16-,21+,22+/m1/s1
• InChIKey: IRCYFCMAOKHGHL-JKNDYSKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethane-1,2-dione
• IUPAC Traditional name: bis[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethane-1,2-dione

Database IDs

• PubChem SID: 164238413
• PubChem CID: 11872338

CALCULATED PROPERTIES

• Acid pKa: 11.966179
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2715172
• LogD (pH = 7.4): 1.2715118
• Log P: 1.2715237
• Molar Refractivity: 107.4818 cm^3
• Polarizability: 42.06887 Å^3
• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds