2-[(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 784494
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H20N2O3/c19-15(20)9-17-13-3-1-2-12(8-13)16(21)18-14-7-10-4-5-11(14)6-10/h1-3,8,10-11,14,17H,4-7,9H2,(H,18,21)(H,19,20)/t10-,11+,14+/m0/s1
• InChIKey: UYLYYJPVCLHDSX-MISXGVKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(3-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2674778
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28351912
• LogD (pH = 7.4): -1.7502093
• Log P: 0.7663006
• Molar Refractivity: 79.9427 cm^3
• Polarizability: 29.952778 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.96
• LOG S: -2.97
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5