(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 700950
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H21NO4/c1-2-3-13-9-18(10-14(13)17(20)21)16(19)12-4-5-15-11(8-12)6-7-22-15/h4-5,8,13-14H,2-3,6-7,9-10H2,1H3,(H,20,21)/t13-,14-/m1/s1
• InChIKey: DRJHUHBRADJWKP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9780777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66146696
• LogD (pH = 7.4): -0.97949827
• Log P: 2.1920152
• Molar Refractivity: 82.0031 cm^3
• Polarizability: 31.260836 Å^3
• Polar Surface Area: 66.84 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: 2.12
• LOG S: -3.22
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4