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

• ChemBase ID: 633724
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21NO3/c1-2-11-5-3-4-6-13(11)16(19)18-9-14(12-7-8-12)15(10-18)17(20)21/h3-6,12,14-15H,2,7-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: GGCHURACFXESNB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3525763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4710064
• LogD (pH = 7.4): -0.27758986
• Log P: 2.6465125
• Molar Refractivity: 80.0179 cm^3
• Polarizability: 30.562021 Å^3
• Polar Surface Area: 57.61 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: 1.89
• LOG S: -2.91
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4