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

• ChemBase ID: 577333
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCCC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CCCCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO5/c1-2-3-4-5-17(20)19-9-13(14(10-19)18(21)22)12-6-7-15-16(8-12)24-11-23-15/h6-8,13-14H,2-5,9-11H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: HBZGZNPTOBPSEE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9192135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7705782
• LogD (pH = 7.4): -0.8457965
• Log P: 2.3577654
• Molar Refractivity: 86.6496 cm^3
• Polarizability: 34.086323 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.37
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6