(3S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 787593
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H20ClN3O3/c1-2-3-10-7-17(9-12(10)14(20)21)13(19)4-5-18-8-11(15)6-16-18/h6,8,10,12H,2-5,7,9H2,1H3,(H,20,21)/t10-,12-/m1/s1
• InChIKey: GWSDFBSSCKNJNJ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.01302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09866794
• LogD (pH = 7.4): -1.7529064
• Log P: 1.3991157
• Molar Refractivity: 89.4663 cm^3
• Polarizability: 30.394617 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.27
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6