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

• ChemBase ID: 686486
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cnccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C19H18N2O5/c22-18(6-12-2-1-5-20-8-12)21-9-14(15(10-21)19(23)24)13-3-4-16-17(7-13)26-11-25-16/h1-5,7-8,14-15H,6,9-11H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: VJYXDQAAHOLZHI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.611367
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.70084006
• LogD (pH = 7.4): -2.2498271
• Log P: -0.055694178
• Molar Refractivity: 90.7847 cm^3
• Polarizability: 35.423725 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -1.59
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 4