(2S,4S)-4-[4-(4-chlorophenyl)butanamido]pyrrolidine-2-carboxylic acid

• ChemBase ID: 700593
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1[C@H](C(=O)O)C[C@H](NC(=O)CCCc2ccc(Cl)cc2)C1
• Canonical SMILES: O=C(N[C@@H]1CN[C@@H](C1)C(=O)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H19ClN2O3/c16-11-6-4-10(5-7-11)2-1-3-14(19)18-12-8-13(15(20)21)17-9-12/h4-7,12-13,17H,1-3,8-9H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1
• InChIKey: CBSVFTLRNQFCQO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[4-(4-chlorophenyl)butanamido]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[4-(4-chlorophenyl)butanamido]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[4-(4-chlorophenyl)butanoyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7544737
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6768436
• LogD (pH = 7.4): -0.6771402
• Log P: -0.6768092
• Molar Refractivity: 79.2122 cm^3
• Polarizability: 31.327675 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.35
• LOG S: -4.69
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6