(2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

• ChemBase ID: 193113
• Molecular Formular: C17H21BrN2O2
• Molecular Mass: 365.26484
• Monoisotopic Mass: 364.07863992
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)NNc1ccccc1
• Canonical SMILES: Br[C@@H]1C(=O)C2(C(C1(CC2)C(=O)NNc1ccccc1)(C)C)C
• InChI: InChI=1S/C17H21BrN2O2/c1-15(2)16(3)9-10-17(15,12(18)13(16)21)14(22)20-19-11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3,(H,20,22)/t12-,16?,17?/m1/s1
• InChIKey: PWPFFIVPKSAXRG-AXOLYNHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
• IUPAC Traditional name: (2S)-2-bromo-4,7,7-trimethyl-3-oxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide

Database IDs

• PubChem SID: 164249023
• PubChem CID: 16398002

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.164912
• Log P: 4.1649146
• Molar Refractivity: 89.5598 cm^3
• Polarizability: 34.241943 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.63151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1649146

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds