(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 568832
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-2-21-8-12(6-19-21)7-20-9-14(15(10-20)18(22)23)13-3-4-16-17(5-13)25-11-24-16/h3-6,8,14-15H,2,7,9-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: XXWOKCZSNQGDJK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.806174
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1250979
• LogD (pH = 7.4): -1.1375835
• Log P: -1.1249685
• Molar Refractivity: 102.2131 cm^3
• Polarizability: 35.187393 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -4.97
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5