(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-carboxybutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 413167
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCC(=O)O)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19NO7/c19-15(2-1-3-16(20)21)18-7-11(12(8-18)17(22)23)10-4-5-13-14(6-10)25-9-24-13/h4-6,11-12H,1-3,7-9H2,(H,20,21)(H,22,23)/t11-,12+/m0/s1
• InChIKey: IBYUZQCMGAQWCO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-carboxybutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-carboxybutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-(4-carboxybutanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5194218
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.600732
• LogD (pH = 7.4): -5.776038
• Log P: 0.59295493
• Molar Refractivity: 83.714 cm^3
• Polarizability: 32.890198 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.1
• LOG S: -2.69
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 6