(3S,4S)-4-cyclopropyl-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 364853
• Molecular Formular: C15H15Cl2NO3
• Molecular Mass: 328.1905
• Monoisotopic Mass: 327.04289871
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H15Cl2NO3/c16-12-3-1-2-9(13(12)17)14(19)18-6-10(8-4-5-8)11(7-18)15(20)21/h1-3,8,10-11H,4-7H2,(H,20,21)/t10-,11+/m0/s1
• InChIKey: DYPUKJLUIZXTON-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(2,3-dichlorobenzoyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8274956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2209649
• LogD (pH = 7.4): -0.35292903
• Log P: 2.8966117
• Molar Refractivity: 79.9853 cm^3
• Polarizability: 30.858353 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.87
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3