(2S,4S)-4-amino-1-[3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 711734
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(C(=O)c2cc(n3cccc3)ccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C16H17N3O3/c17-12-9-14(16(21)22)19(10-12)15(20)11-4-3-5-13(8-11)18-6-1-2-7-18/h1-8,12,14H,9-10,17H2,(H,21,22)/t12-,14-/m0/s1
• InChIKey: FNTIYFZJWNQHMK-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[3-(1H-pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[3-(pyrrol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[3-(1H-pyrrol-1-yl)benzoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5313044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1924561
• LogD (pH = 7.4): -1.1928927
• Log P: -1.189945
• Molar Refractivity: 91.0285 cm^3
• Polarizability: 31.662298 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -2.59
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 3