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

• ChemBase ID: 758003
• Molecular Formular: C16H17F4NO4
• Molecular Mass: 363.3040928
• Monoisotopic Mass: 363.10937091
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)CCC(C(F)F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C16H17F4NO4/c17-15(18)16(19,20)3-4-21-6-10(11(7-21)14(22)23)9-1-2-12-13(5-9)25-8-24-12/h1-2,5,10-11,15H,3-4,6-8H2,(H,22,23)/t10-,11+/m0/s1
• InChIKey: UQAMKSZQDCEMNL-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2936404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1953607
• LogD (pH = 7.4): -0.21278721
• Log P: -0.19438994
• Molar Refractivity: 77.6287 cm^3
• Polarizability: 29.97556 Å^3
• Polar Surface Area: 59.0 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: 2.61
• LOG S: -6.15
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6