(2S,4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 429949
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-11-6-12(2)22(20-11)9-13-4-3-5-14(7-13)17(23)21-10-15(19)8-16(21)18(24)25/h3-7,15-16H,8-10,19H2,1-2H3,(H,24,25)/t15-,16-/m0/s1
• InChIKey: NRJKMQVBDFBYBG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9475856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6714851
• LogD (pH = 7.4): -1.6712198
• Log P: -1.668486
• Molar Refractivity: 104.5333 cm^3
• Polarizability: 35.3927 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.58
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4