(2S,4S)-4-amino-1-[4-(1H-imidazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 401150
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCCn1cncc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)CCCn1cncc1
• InChI: InChI=1S/C12H18N4O3/c13-9-6-10(12(18)19)16(7-9)11(17)2-1-4-15-5-3-14-8-15/h3,5,8-10H,1-2,4,6-7,13H2,(H,18,19)/t9-,10-/m0/s1
• InChIKey: YCKYBIZDUWPLSH-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4027145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.229485
• LogD (pH = 7.4): -3.7436564
• Log P: -3.7053657
• Molar Refractivity: 67.4104 cm^3
• Polarizability: 26.313835 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.59
• LOG S: -1.09
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 5