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

• ChemBase ID: 636180
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1nccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCn1cccn1
• InChI: InChI=1S/C18H19N3O5/c22-17(4-7-21-6-1-5-19-21)20-9-13(14(10-20)18(23)24)12-2-3-15-16(8-12)26-11-25-15/h1-3,5-6,8,13-14H,4,7,9-11H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: GORCHOCUWXRVIK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.662003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1869342
• LogD (pH = 7.4): -2.66297
• Log P: 0.53015167
• Molar Refractivity: 101.3214 cm^3
• Polarizability: 35.012966 Å^3
• Polar Surface Area: 93.89 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: 1.34
• LOG S: -2.95
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5