(2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 694234
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)c2c(CC)cccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C16H22N2O3/c1-4-11-7-5-6-8-13(11)15(19)18-10-12(17(2)3)9-14(18)16(20)21/h5-8,12,14H,4,9-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: UKNPAMVIFDXCOZ-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-(2-ethylbenzoyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6694844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8487223
• LogD (pH = 7.4): -0.8552055
• Log P: -0.84544605
• Molar Refractivity: 80.9876 cm^3
• Polarizability: 30.97577 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -2.47
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4