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

• ChemBase ID: 394357
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-13(3)15(12(2)21-23)8-22-9-16(17(10-22)20(24)25)14-5-6-18-19(7-14)27-11-26-18/h5-7,16-17H,4,8-11H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: MCIFGNWSVDVYSZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0561223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.79514277
• LogD (pH = 7.4): -0.79858357
• Log P: -0.79434544
• Molar Refractivity: 111.9543 cm^3
• Polarizability: 38.70204 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: 2.32
• LOG S: -5.96
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5