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

• ChemBase ID: 588879
• Molecular Formular: C15H18ClNO2
• Molecular Mass: 279.76192
• Monoisotopic Mass: 279.1026065
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H18ClNO2/c16-12-5-1-10(2-6-12)7-17-8-13(11-3-4-11)14(9-17)15(18)19/h1-2,5-6,11,13-14H,3-4,7-9H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: BUPIKUPXJDXXDU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4229603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20361286
• LogD (pH = 7.4): 0.20115313
• Log P: 0.2055153
• Molar Refractivity: 74.8514 cm^3
• Polarizability: 29.350142 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -5.75
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4