(3S,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 752173
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cc2c(c(c1)OC)OCO2)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C17H23NO5/c1-3-4-12-8-18(9-13(12)17(19)20)7-11-5-14(21-2)16-15(6-11)22-10-23-16/h5-6,12-13H,3-4,7-10H2,1-2H3,(H,19,20)/t12-,13-/m1/s1
• InChIKey: STPOIJZMMJXJEZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8065615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.31232327
• LogD (pH = 7.4): -0.3206785
• Log P: -0.31207815
• Molar Refractivity: 84.1313 cm^3
• Polarizability: 33.22683 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -6.17
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6