(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 852190
• Molecular Formular: C18H17N3O6
• Molecular Mass: 371.34408
• Monoisotopic Mass: 371.11173528
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O6/c1-9-19-5-11(16(22)20-9)17(23)21-6-12(13(7-21)18(24)25)10-2-3-14-15(4-10)27-8-26-14/h2-5,12-13H,6-8H2,1H3,(H,24,25)(H,19,20,22)/t12-,13+/m0/s1
• InChIKey: VJBSHNCMJFSNER-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6211996
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2500434
• LogD (pH = 7.4): -3.7198143
• Log P: -0.37497163
• Molar Refractivity: 91.0 cm^3
• Polarizability: 35.163155 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.31
• LOG S: -2.95
• Polar Surface Area: 121.82 Å^2
• Rotatable Bonds: 3