(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 431776
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(Cl)cccc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-15(19)18-8-12(10-5-6-10)13(9-18)16(20)21/h1-4,10,12-13H,5-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: LBVUFRFLNJORSN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-chlorophenyl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.57
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9498878
• LogD (pH = 7.4): -0.76370883
• Log P: 2.2727325
• Molar Refractivity: 79.2319 cm^3
• Polarizability: 30.916697 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1956067
• H Acceptors: 3