(3S,4S)-1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 565279
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)CCC(=O)NCc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-2-4-14-11-21(12-16(14)18(23)24)8-7-17(22)20-10-13-5-3-6-15(19)9-13/h3,5-6,9,14,16H,2,4,7-8,10-12H2,1H3,(H,20,22)(H,23,24)/t14-,16-/m1/s1
• InChIKey: SFLCSPRUINBUPD-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{3-[(3-chlorobenzyl)amino]-3-oxopropyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5984452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.046164893
• LogD (pH = 7.4): -0.042219136
• Log P: -0.042007416
• Molar Refractivity: 94.2089 cm^3
• Polarizability: 36.82778 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.25
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 8