(2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 859680
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)O
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)O)NC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N2O4/c1-9-4-5-12-10(2)15(23-14(12)6-9)16(20)18-11-7-13(17(21)22)19(3)8-11/h4-6,11,13H,7-8H2,1-3H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
• InChIKey: TVHCXLQCKDIDTK-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(3,6-dimethyl-1-benzofuran-2-amido)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]amino}-1-methyl-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3893564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36553565
• LogD (pH = 7.4): -1.0743947
• Log P: -0.35245955
• Molar Refractivity: 85.2497 cm^3
• Polarizability: 33.44035 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.96
• LOG S: -5.25
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3