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

• ChemBase ID: 450738
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H15N3O5/c20-15(12-3-4-17-18-12)19-6-10(11(7-19)16(21)22)9-1-2-13-14(5-9)24-8-23-13/h1-5,10-11H,6-8H2,(H,17,18)(H,21,22)/t10-,11+/m0/s1
• InChIKey: JDOYXTHAFCHYJJ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.512329
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.112375
• LogD (pH = 7.4): -2.5045407
• Log P: 0.8677323
• Molar Refractivity: 82.2056 cm^3
• Polarizability: 31.166615 Å^3
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.31
• LOG S: -2.65
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 3