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

• ChemBase ID: 653365
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: [C@@H]1([C@@H](CN(C(=O)CN2C(=O)CCC2)C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CN1CCCC1=O
• InChI: InChI=1S/C18H20N2O6/c21-16-2-1-5-19(16)9-17(22)20-7-12(13(8-20)18(23)24)11-3-4-14-15(6-11)26-10-25-14/h3-4,6,12-13H,1-2,5,7-10H2,(H,23,24)/t12-,13+/m0/s1
• InChIKey: UFAROYNIKJYMKA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8398843
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9947654
• LogD (pH = 7.4): -3.574692
• Log P: -0.3310807
• Molar Refractivity: 88.8152 cm^3
• Polarizability: 34.65899 Å^3
• Polar Surface Area: 96.38 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: 0.61
• LOG S: -2.35
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 4