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

• ChemBase ID: 190492
• Molecular Formular: C16H15Cl2N3O
• Molecular Mass: 336.2158
• Monoisotopic Mass: 335.05921748
• SMILES: n1(c2c([C@@H]3C([C@@H]3C2)(C)C)c(n1)C)C(=O)c1c(nc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(n1)Cl)C(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C16H15Cl2N3O/c1-7-12-10(6-9-13(12)16(9,2)3)21(20-7)15(22)8-4-5-11(17)19-14(8)18/h4-5,9,13H,6H2,1-3H3/t9-,13-/m1/s1
• InChIKey: NDVMHGWTQWSJAU-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246402
• PubChem CID: 905105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0381417
• LogD (pH = 7.4): 3.0381439
• Log P: 3.0381439
• Molar Refractivity: 88.4834 cm^3
• Polarizability: 32.852955 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds