2-{[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 428739
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H22N2O3/c21-17(22)11-20-16-4-2-1-3-15(16)18(23)19-8-7-14-10-12-5-6-13(14)9-12/h1-6,12-14,20H,7-11H2,(H,19,23)(H,21,22)/t12-,13+,14-/m1/s1
• InChIKey: ZMSJMVKHPUIJHJ-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({2-[({2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.954181
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8785723
• LogD (pH = 7.4): -0.75100935
• Log P: 2.4330437
• Molar Refractivity: 90.5451 cm^3
• Polarizability: 33.380745 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.02
• LOG S: -4.07
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7