N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)propanediamide

• ChemBase ID: 759116
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c1-13-4-2-3-5-17(13)21-19(23)12-18(22)20-9-8-16-11-14-6-7-15(16)10-14/h2-7,14-16H,8-12H2,1H3,(H,20,22)(H,21,23)/t14-,15+,16-/m1/s1
• InChIKey: USISHFVZKXHGSQ-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)propanediamide
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)propanediamide
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8180597
• LogD (pH = 7.4): 2.818059
• Log P: 2.8180597
• Molar Refractivity: 93.2588 cm^3
• Polarizability: 34.897175 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.51
• LOG S: -3.62
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6